Literature DB >> 21200724

1,3,7,10,14,17,21,28,31,42,52,55-Dodeca-kis(trifluoro-meth-yl)- 1,3,7,10,14,17,21,28,31,42,52,55-dodeca-hydro-(C(60)-I)[5,6]fullerene.

Natalia B Shustova, Oren P Anderson, Olga V Boltalina, Steven H Strauss, Ivan E Kareev.   

Abstract

The title compound, C(72)F(36), is one of four isomers of C(60)(CF(3))(12) for which crystal structures have been obtained. The fullerene mol-ecule has an idealized I(h) C(60) core with the 12 CF(3) groups arranged in an asymmetric fashion on two ribbons of edge-sharing C(6)(CF(3))(2) hexa-gons, a para-meta-para-para-para-meta-para ribbon and a para-meta-para ribbon, giving an overall pmp(3)mp,pmp structure. There are no cage Csp(3)-Csp(3) bonds. The F atoms of two CF(3) groups are disordered over two positions; the site occupancy factors are 0.85/0.15 and 0.73/0.27. There are intra-molecular F⋯F contacts between pairs of CF(3) groups on the same hexa-gon that range from 2.521 (3) to 2.738 (4) Å.

Entities:  

Year:  2007        PMID： 21200724      PMCID： PMC2915227          DOI： 10.1107/S1600536807063647

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN： 1600-5368


Related literature

For related literature, see: Kareev et al. (2005 ▶, 2007 ▶); Omelyanyuk et al. (2007 ▶); Popov et al. (2007 ▶); Powell et al. (2002 ▶); Troyanov et al. (2006 ▶).

Experimental

Crystal data

C72F36 M = 1548.72 Monoclinic, a = 12.2475 (2) Å b = 20.0326 (4) Å c = 20.3782 (4) Å β = 90.288 (1)° V = 4999.71 (16) Å3 Z = 4 Mo Kα radiation μ = 0.22 mm−1 T = 100 (1) K 0.13 × 0.10 × 0.08 mm

Data collection

Bruker Kappa APEXII diffractometer Absorption correction: multi-scan (SADABS; Sheldrick, 2003 ▶) T min = 0.973, T max = 0.982 123040 measured reflections 10625 independent reflections 6628 reflections with I > 2σ(I) R int = 0.079

Refinement

R[F 2 > 2σ(F 2)] = 0.059 wR(F 2) = 0.160 S = 1.03 10625 reflections 1030 parameters 24 restraints Δρmax = 0.47 e Å−3 Δρmin = −0.32 e Å−3 Data collection: APEX2 (Bruker, 2000 ▶); cell refinement: APEX2; data reduction: APEX2; program(s) used to solve structure: SHELXTL (Bruker, 2000 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL. Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536807063647/om2195sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536807063647/om2195Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
C72F36F000 = 3024
Mr = 1548.72Dx = 2.057 Mg m−3
Monoclinic, P21/nMo Kα radiation λ = 0.71073 Å
a = 12.2475 (2) ÅCell parameters from 9667 reflections
b = 20.0326 (4) Åθ = 1.9–26.7º
c = 20.3782 (4) ŵ = 0.22 mm−1
β = 90.288 (1)ºT = 100 (1) K
V = 4999.71 (16) Å3Plate, red
Z = 40.13 × 0.10 × 0.08 mm
Bruker Kappa APEXII diffractometer10625 independent reflections
Radiation source: fine-focus sealed tube6628 reflections with I > 2σ(I)
Monochromator: graphiteRint = 0.079
Detector resolution: 0 pixels mm-1θmax = 26.7º
T = 100(1) Kθmin = 1.9º
φ and ω scansh = −15→15
Absorption correction: multi-scan(SADABS; Sheldrick, 2003)k = −25→25
Tmin = 0.973, Tmax = 0.982l = −25→25
123040 measured reflections
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.059  w = 1/[σ2(Fo2) + (0.0661P)2 + 8.0347P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.160(Δ/σ)max < 0.001
S = 1.03Δρmax = 0.47 e Å−3
10625 reflectionsΔρmin = −0.32 e Å−3
1030 parametersExtinction correction: none
24 restraints
Experimental. none
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.
xyzUiso*/UeqOcc. (<1)
C10.4855 (3)0.67541 (16)0.32301 (18)0.0281 (8)
C20.5362 (3)0.65158 (16)0.25856 (18)0.0261 (8)
C30.4941 (3)0.69245 (16)0.19950 (18)0.0270 (8)
C40.3812 (3)0.71086 (15)0.22733 (18)0.0263 (8)
C50.3759 (3)0.70147 (16)0.29550 (18)0.0265 (8)
C60.2766 (3)0.69039 (16)0.32575 (19)0.0288 (8)
C70.2638 (3)0.64990 (17)0.38908 (19)0.0309 (8)
C80.3618 (3)0.60429 (18)0.39386 (18)0.0291 (8)
C90.4609 (3)0.61651 (18)0.36757 (18)0.0304 (8)
C100.5318 (3)0.55292 (17)0.37014 (19)0.0296 (8)
C110.5710 (3)0.53723 (17)0.30263 (18)0.0272 (8)
C120.5744 (3)0.58830 (16)0.25145 (18)0.0255 (8)
C130.5778 (3)0.55262 (16)0.18887 (18)0.0256 (8)
C140.5478 (3)0.58606 (16)0.12551 (18)0.0261 (8)
C150.4761 (3)0.64757 (15)0.14044 (17)0.0243 (7)
C160.3820 (3)0.64371 (16)0.10646 (17)0.0257 (8)
C170.2825 (3)0.68634 (16)0.11813 (18)0.0267 (8)
C180.2864 (3)0.70968 (15)0.18978 (19)0.0275 (8)
C190.1856 (3)0.69632 (15)0.22081 (18)0.0258 (8)
C200.1806 (3)0.68786 (16)0.28802 (19)0.0281 (8)
C210.0902 (3)0.64666 (17)0.32089 (19)0.0296 (8)
C220.1577 (3)0.61088 (17)0.37402 (18)0.0288 (8)
C230.1516 (3)0.54476 (17)0.38277 (18)0.0286 (8)
C240.2478 (3)0.50418 (17)0.40167 (18)0.0299 (8)
C250.3489 (3)0.53305 (17)0.40760 (18)0.0296 (8)
C260.4460 (3)0.49969 (18)0.38851 (19)0.0305 (8)
C270.4398 (3)0.43805 (16)0.35908 (18)0.0291 (8)
C280.5176 (3)0.41480 (17)0.30469 (19)0.0287 (8)
C290.5666 (3)0.47649 (17)0.27315 (19)0.0272 (8)
C300.5707 (3)0.48579 (16)0.20122 (18)0.0250 (8)
C310.5270 (3)0.43556 (16)0.15223 (19)0.0287 (8)
C320.4551 (3)0.47340 (17)0.10231 (18)0.0268 (8)
C330.4661 (3)0.54056 (17)0.08970 (17)0.0263 (8)
C340.3720 (3)0.57849 (16)0.07406 (17)0.0258 (8)
C350.2707 (3)0.54783 (16)0.06645 (17)0.0267 (8)
C360.1713 (3)0.58109 (17)0.08977 (18)0.0274 (8)
C370.1775 (3)0.64362 (16)0.11863 (18)0.0272 (8)
C380.1177 (3)0.65612 (16)0.17592 (18)0.0268 (8)
C390.0511 (3)0.60700 (17)0.20200 (19)0.0277 (8)
C400.0458 (3)0.59568 (17)0.27249 (19)0.0284 (8)
C410.0289 (3)0.53056 (17)0.2855 (2)0.0303 (8)
C420.0679 (3)0.49851 (17)0.34864 (19)0.0300 (8)
C430.1407 (3)0.43805 (16)0.3320 (2)0.0300 (8)
C440.2397 (3)0.44086 (16)0.37059 (19)0.0295 (8)
C450.3354 (3)0.40920 (16)0.34837 (19)0.0289 (8)
C460.3330 (3)0.37552 (16)0.28586 (19)0.0290 (8)
C470.4370 (3)0.38438 (15)0.25475 (19)0.0280 (8)
C480.4406 (3)0.39327 (15)0.18807 (19)0.0265 (8)
C490.3412 (3)0.39306 (16)0.15049 (19)0.0291 (8)
C500.3505 (3)0.44281 (16)0.09845 (19)0.0283 (8)
C510.2605 (3)0.47880 (17)0.07770 (18)0.0285 (8)
C520.1432 (3)0.46134 (17)0.09818 (19)0.0295 (8)
C530.0984 (3)0.53129 (17)0.11393 (18)0.0280 (8)
C540.0390 (3)0.54503 (17)0.17000 (19)0.0295 (8)
C550.0065 (3)0.49235 (17)0.2208 (2)0.0316 (9)
C560.0844 (3)0.43415 (16)0.2148 (2)0.0292 (8)
C570.1400 (3)0.40745 (16)0.2726 (2)0.0298 (8)
C580.2379 (3)0.37374 (15)0.2490 (2)0.0284 (8)
C590.2419 (3)0.38264 (15)0.18070 (19)0.0287 (8)
C600.1450 (3)0.42110 (16)0.1605 (2)0.0293 (8)
C610.6113 (3)0.39149 (17)0.1164 (2)0.0319 (9)
C620.6463 (3)0.60561 (17)0.08318 (19)0.0304 (8)
C630.5671 (3)0.75369 (17)0.1838 (2)0.0321 (9)
C640.2726 (3)0.74343 (17)0.0683 (2)0.0332 (9)
C650.5998 (3)0.36236 (18)0.3293 (2)0.0343 (9)
C660.6245 (3)0.5595 (2)0.4209 (2)0.0370 (9)
C670.5543 (3)0.73045 (18)0.3590 (2)0.0359 (9)
C680.2572 (3)0.69083 (19)0.4531 (2)0.0383 (10)
C69−0.0057 (3)0.69122 (18)0.3437 (2)0.0368 (9)
C70−0.0227 (3)0.47745 (19)0.3963 (2)0.0373 (9)
C71−0.1144 (3)0.47384 (19)0.2125 (2)0.0384 (10)
C720.0861 (3)0.42380 (18)0.0419 (2)0.0370 (9)
F6110.66741 (18)0.35333 (10)0.15730 (12)0.0434 (6)
F6120.68207 (17)0.42821 (10)0.08279 (11)0.0373 (5)
F6130.56072 (18)0.35232 (10)0.07283 (12)0.0410 (6)
F6210.70069 (18)0.55188 (10)0.06297 (12)0.0403 (6)
F6220.71669 (18)0.64290 (11)0.11774 (12)0.0442 (6)
F6230.61639 (17)0.63995 (10)0.03062 (11)0.0384 (5)
F6310.5620 (2)0.77039 (14)0.12184 (13)0.0643 (8)
F6320.67022 (18)0.74309 (11)0.19896 (14)0.0543 (7)
F6330.5364 (2)0.80616 (11)0.21872 (15)0.0622 (8)
F6410.2722 (2)0.71984 (11)0.00726 (11)0.0434 (6)
F6420.35450 (18)0.78687 (10)0.07388 (12)0.0454 (6)
F6430.17957 (18)0.77742 (10)0.07661 (11)0.0380 (5)
F6510.66163 (19)0.33893 (11)0.28142 (12)0.0473 (6)
F6520.54784 (19)0.31059 (11)0.35540 (14)0.0556 (7)
F6530.6656 (2)0.38666 (12)0.37444 (13)0.0544 (7)
F6610.58658 (19)0.58067 (12)0.47871 (11)0.0444 (6)
F6620.69862 (18)0.60371 (12)0.40074 (12)0.0466 (6)
F6630.67566 (18)0.50196 (11)0.43147 (12)0.0450 (6)
F691−0.0706 (2)0.66045 (12)0.38405 (16)0.0645 (8)
F692−0.0640 (3)0.71067 (16)0.29227 (15)0.0817 (10)
F6930.0276 (2)0.74630 (12)0.37154 (17)0.0721 (9)
F7010.0194 (2)0.45074 (11)0.45045 (12)0.0495 (6)
F702−0.0892 (2)0.43242 (12)0.36954 (14)0.0561 (7)
F703−0.08363 (18)0.52964 (11)0.41401 (12)0.0437 (6)
F711−0.14409 (19)0.42251 (12)0.24751 (15)0.0563 (7)
F712−0.1373 (2)0.45961 (14)0.15034 (14)0.0615 (8)
F713−0.17832 (17)0.52528 (11)0.22916 (14)0.0541 (7)
F721−0.01828 (17)0.40987 (11)0.05478 (12)0.0436 (6)
F7220.08801 (18)0.45966 (11)−0.01372 (11)0.0404 (6)
F7230.13747 (19)0.36623 (11)0.03010 (13)0.0477 (6)
F6710.6544 (3)0.7341 (2)0.3353 (2)0.0493 (10)0.85
F6720.5621 (3)0.71815 (17)0.42302 (16)0.0482 (8)0.85
F6730.5079 (3)0.79036 (15)0.35302 (19)0.0495 (9)0.85
F6830.1721 (7)0.7319 (5)0.4531 (3)0.053 (3)0.73 (3)
F6820.2451 (8)0.6501 (3)0.5031 (3)0.0484 (18)0.73 (3)
F6810.3460 (6)0.7265 (3)0.4605 (4)0.052 (2)0.73 (3)
F6740.6599 (14)0.7149 (12)0.3663 (12)0.053 (7)0.15
F6750.5137 (17)0.7459 (8)0.4186 (8)0.052 (6)0.15
F6760.5494 (15)0.7873 (8)0.3230 (8)0.038 (5)0.15
F6850.229 (4)0.7544 (8)0.4420 (7)0.071 (8)0.27 (3)
F6840.187 (3)0.6685 (15)0.4960 (12)0.087 (11)0.27 (3)
F6860.3519 (15)0.697 (2)0.4868 (17)0.098 (13)0.27 (3)
U11U22U33U12U13U23
C10.0258 (19)0.0214 (17)0.037 (2)−0.0020 (14)−0.0058 (16)−0.0025 (15)
C20.0190 (17)0.0234 (17)0.036 (2)−0.0072 (14)−0.0026 (15)0.0017 (15)
C30.0206 (18)0.0193 (16)0.041 (2)−0.0019 (14)0.0005 (16)0.0006 (15)
C40.0258 (19)0.0122 (15)0.041 (2)−0.0026 (13)−0.0005 (16)−0.0027 (14)
C50.0254 (19)0.0169 (16)0.037 (2)−0.0008 (14)−0.0038 (16)−0.0061 (14)
C60.028 (2)0.0185 (16)0.040 (2)0.0029 (14)0.0015 (17)−0.0076 (15)
C70.029 (2)0.0241 (18)0.040 (2)0.0020 (15)0.0007 (17)−0.0018 (16)
C80.030 (2)0.0291 (18)0.029 (2)−0.0012 (15)−0.0023 (16)−0.0019 (15)
C90.028 (2)0.0295 (19)0.034 (2)−0.0001 (15)−0.0045 (17)−0.0017 (16)
C100.0224 (19)0.0288 (18)0.038 (2)−0.0013 (15)−0.0034 (16)0.0037 (16)
C110.0141 (17)0.0282 (18)0.039 (2)0.0015 (14)−0.0035 (15)0.0041 (16)
C120.0144 (16)0.0233 (17)0.039 (2)−0.0023 (13)−0.0025 (15)0.0029 (15)
C130.0143 (16)0.0242 (17)0.038 (2)0.0012 (13)0.0008 (15)0.0008 (15)
C140.0204 (18)0.0190 (16)0.039 (2)−0.0008 (14)0.0011 (16)−0.0006 (15)
C150.0222 (18)0.0178 (16)0.033 (2)−0.0009 (13)0.0020 (15)0.0026 (14)
C160.0245 (19)0.0201 (16)0.032 (2)−0.0001 (14)−0.0006 (16)0.0026 (14)
C170.0251 (19)0.0190 (16)0.036 (2)−0.0007 (14)−0.0017 (16)−0.0016 (14)
C180.0267 (19)0.0114 (15)0.044 (2)0.0018 (13)−0.0010 (17)0.0023 (14)
C190.0234 (18)0.0120 (15)0.042 (2)0.0041 (13)−0.0020 (16)0.0007 (14)
C200.0255 (19)0.0179 (16)0.041 (2)0.0040 (14)−0.0005 (17)−0.0027 (15)
C210.0217 (18)0.0215 (17)0.046 (2)0.0045 (14)0.0030 (17)0.0014 (16)
C220.0234 (19)0.0249 (17)0.038 (2)0.0026 (15)0.0047 (16)−0.0039 (15)
C230.0243 (19)0.0265 (18)0.035 (2)0.0022 (15)0.0077 (16)0.0009 (15)
C240.029 (2)0.0268 (18)0.034 (2)0.0008 (15)0.0035 (16)0.0068 (15)
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C350.0274 (19)0.0246 (17)0.028 (2)0.0001 (15)−0.0044 (16)−0.0042 (15)
C360.0221 (18)0.0252 (17)0.035 (2)0.0013 (14)−0.0087 (16)0.0003 (15)
C370.0217 (18)0.0188 (16)0.041 (2)0.0040 (14)−0.0099 (16)0.0043 (15)
C380.0209 (18)0.0205 (16)0.039 (2)0.0082 (14)−0.0050 (16)−0.0006 (15)
C390.0154 (17)0.0245 (17)0.043 (2)0.0036 (14)−0.0036 (16)−0.0015 (16)
C400.0153 (17)0.0251 (18)0.045 (2)0.0028 (14)0.0011 (16)−0.0017 (16)
C410.0122 (17)0.0249 (18)0.054 (2)0.0007 (14)0.0053 (16)0.0013 (16)
C420.0216 (19)0.0227 (17)0.046 (2)0.0035 (14)0.0046 (17)−0.0001 (16)
C430.0229 (19)0.0197 (16)0.047 (2)−0.0028 (14)0.0055 (17)0.0084 (16)
C440.0269 (19)0.0203 (17)0.041 (2)0.0024 (15)0.0057 (17)0.0091 (15)
C450.0225 (19)0.0201 (16)0.044 (2)0.0032 (14)0.0042 (17)0.0116 (16)
C460.0251 (19)0.0140 (15)0.048 (2)0.0012 (14)0.0061 (17)0.0075 (15)
C470.0221 (18)0.0126 (15)0.049 (2)0.0041 (13)0.0039 (17)0.0043 (15)
C480.0209 (18)0.0144 (15)0.044 (2)0.0031 (13)0.0050 (16)−0.0012 (15)
C490.030 (2)0.0123 (15)0.045 (2)0.0028 (14)0.0000 (17)−0.0057 (15)
C500.0262 (19)0.0205 (16)0.038 (2)0.0005 (14)0.0016 (16)−0.0096 (15)
C510.028 (2)0.0245 (17)0.033 (2)−0.0007 (15)−0.0023 (16)−0.0049 (15)
C520.0221 (18)0.0239 (17)0.043 (2)−0.0032 (14)−0.0028 (16)−0.0049 (16)
C530.0207 (18)0.0229 (17)0.040 (2)−0.0018 (14)−0.0100 (17)−0.0016 (15)
C540.0155 (17)0.0265 (18)0.046 (2)0.0022 (14)−0.0073 (17)0.0005 (16)
C550.0210 (19)0.0239 (17)0.050 (2)0.0014 (15)−0.0040 (17)−0.0033 (16)
C560.0207 (18)0.0176 (16)0.049 (2)−0.0057 (14)−0.0013 (17)−0.0015 (15)
C570.0226 (19)0.0173 (16)0.049 (2)−0.0031 (14)0.0066 (17)0.0028 (16)
C580.0220 (18)0.0126 (15)0.051 (2)−0.0026 (13)0.0027 (17)0.0032 (15)
C590.0242 (19)0.0125 (15)0.049 (2)−0.0029 (14)−0.0005 (17)−0.0038 (15)
C600.0224 (18)0.0172 (16)0.048 (2)−0.0056 (14)−0.0052 (17)−0.0070 (16)
C610.0238 (19)0.0213 (17)0.051 (2)0.0021 (15)0.0038 (18)0.0029 (17)
C620.0258 (19)0.0238 (17)0.042 (2)−0.0010 (15)−0.0019 (17)0.0010 (16)
C630.029 (2)0.0204 (17)0.047 (3)−0.0020 (15)−0.0047 (18)−0.0001 (16)
C640.032 (2)0.0247 (18)0.043 (2)0.0020 (16)−0.0024 (18)−0.0010 (16)
C650.026 (2)0.0307 (19)0.046 (2)0.0053 (16)−0.0017 (19)0.0082 (18)
C660.033 (2)0.038 (2)0.040 (2)−0.0013 (18)0.0011 (19)0.0016 (18)
C670.036 (2)0.0260 (19)0.046 (3)0.0007 (17)−0.005 (2)−0.0014 (18)
C680.031 (2)0.037 (2)0.047 (3)0.0044 (18)0.002 (2)−0.0036 (19)
C690.031 (2)0.0223 (18)0.057 (3)0.0032 (16)0.005 (2)−0.0009 (18)
C700.027 (2)0.030 (2)0.055 (3)0.0034 (17)0.0069 (19)0.0010 (19)
C710.025 (2)0.028 (2)0.062 (3)−0.0004 (16)−0.002 (2)−0.0018 (19)
C720.030 (2)0.0283 (19)0.053 (3)−0.0001 (16)−0.0042 (19)−0.0043 (18)
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F6320.0266 (13)0.0378 (13)0.099 (2)−0.0113 (10)−0.0084 (13)0.0184 (13)
F6330.0525 (16)0.0208 (11)0.113 (2)−0.0118 (11)0.0281 (16)−0.0185 (13)
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C1—C21.532 (5)C40—C411.347 (5)
C1—C51.543 (5)C41—C421.513 (5)
C1—C671.567 (5)C41—C551.548 (5)
C2—C121.359 (5)C42—C701.538 (5)
C2—C31.542 (5)C42—C431.543 (5)
C3—C151.518 (5)C43—C571.358 (5)
C3—C41.542 (5)C43—C441.442 (5)
C3—C631.553 (5)C44—C451.409 (5)
C4—C181.387 (5)C45—C461.442 (5)
C4—C51.404 (5)C46—C581.383 (5)
C5—C61.385 (5)C46—C471.436 (5)
C6—C201.402 (5)C47—C481.371 (5)
C6—C71.533 (5)C48—C491.435 (5)
C7—C81.511 (5)C49—C591.381 (5)
C7—C681.543 (5)C49—C501.460 (5)
C7—C221.546 (5)C50—C511.381 (5)
C8—C91.352 (5)C51—C521.538 (5)
C8—C251.463 (5)C52—C601.504 (5)
C9—C101.543 (5)C52—C721.538 (5)
C10—C111.493 (5)C52—C531.540 (5)
C10—C661.537 (5)C53—C541.385 (5)
C10—C261.545 (5)C54—C551.532 (5)
C11—C291.358 (5)C55—C561.511 (5)
C11—C121.462 (5)C55—C711.535 (5)
C12—C131.463 (5)C56—C601.361 (5)
C13—C301.365 (5)C56—C571.459 (5)
C13—C141.499 (5)C57—C581.460 (5)
C14—C331.536 (5)C58—C591.404 (5)
C14—C621.537 (5)C59—C601.472 (5)
C14—C151.545 (5)C61—F6111.322 (4)
C15—C161.343 (5)C61—F6121.329 (4)
C16—C341.469 (5)C61—F6131.335 (4)
C16—C171.508 (5)C62—F6231.323 (4)
C17—C641.533 (5)C62—F6211.332 (4)
C17—C181.534 (5)C62—F6221.338 (4)
C17—C371.545 (5)C63—F6311.308 (5)
C18—C191.416 (5)C63—F6321.315 (4)
C19—C201.382 (5)C63—F6331.325 (4)
C19—C381.473 (5)C64—F6411.331 (4)
C20—C211.537 (5)C64—F6421.332 (4)
C21—C401.518 (5)C64—F6431.339 (4)
C21—C221.536 (5)C65—F6531.312 (4)
C21—C691.548 (5)C65—F6511.324 (5)
C22—C231.339 (5)C65—F6521.329 (4)
C23—C241.481 (5)C66—F6631.328 (4)
C23—C421.545 (5)C66—F6621.335 (4)
C24—C251.371 (5)C66—F6611.338 (5)
C24—C441.421 (5)C67—F6711.323 (5)
C25—C261.421 (5)C67—F6721.331 (5)
C26—C271.375 (5)C67—F6731.333 (5)
C27—C451.419 (5)C67—F6741.337 (16)
C27—C281.538 (5)C67—F6751.350 (14)
C28—C291.518 (5)C67—F6761.356 (14)
C28—C651.538 (5)C68—F6841.305 (14)
C28—C471.541 (5)C68—F6811.309 (7)
C29—C301.479 (5)C68—F6821.316 (6)
C30—C311.513 (5)C68—F6831.327 (5)
C31—C321.541 (5)C68—F6851.336 (11)
C31—C481.543 (5)C68—F6861.352 (13)
C31—C611.545 (5)C69—F6911.301 (5)
C32—C331.376 (5)C69—F6931.305 (4)
C32—C501.422 (5)C69—F6921.324 (5)
C33—C341.415 (5)C70—F7011.328 (5)
C34—C351.392 (5)C70—F7021.331 (5)
C35—C511.407 (5)C70—F7031.335 (4)
C35—C361.469 (5)C71—F7111.304 (5)
C36—C371.386 (5)C71—F7121.327 (5)
C36—C531.428 (5)C71—F7131.339 (4)
C37—C381.404 (5)C72—F7211.336 (4)
C38—C391.386 (5)C72—F7231.336 (4)
C39—C541.410 (5)C72—F7221.342 (5)
C9—C1—C2110.7 (3)C45—C44—C24119.2 (3)
C9—C1—C5107.7 (3)C45—C44—C43120.4 (3)
C2—C1—C598.6 (3)C24—C44—C43109.5 (3)
C9—C1—C67112.0 (3)C44—C45—C27121.2 (3)
C2—C1—C67113.7 (3)C44—C45—C46118.8 (3)
C5—C1—C67113.4 (3)C27—C45—C46109.9 (3)
C12—C2—C1121.5 (3)C58—C46—C47120.6 (4)
C12—C2—C3121.7 (3)C58—C46—C45120.3 (3)
C1—C2—C3111.6 (3)C47—C46—C45108.6 (3)
C15—C3—C4107.8 (3)C48—C47—C46119.1 (3)
C15—C3—C2110.6 (3)C48—C47—C28125.4 (3)
C4—C3—C297.9 (3)C46—C47—C28108.9 (3)
C15—C3—C63112.7 (3)C47—C48—C49119.8 (3)
C4—C3—C63113.9 (3)C47—C48—C31124.5 (3)
C2—C3—C63112.9 (3)C49—C48—C31109.3 (3)
C18—C4—C5120.1 (3)C59—C49—C48120.6 (3)
C18—C4—C3122.9 (3)C59—C49—C50119.9 (3)
C5—C4—C3112.2 (3)C48—C49—C50108.4 (3)
C6—C5—C4120.5 (3)C51—C50—C32120.6 (3)
C6—C5—C1123.3 (3)C51—C50—C49120.9 (3)
C4—C5—C1111.1 (3)C32—C50—C49109.1 (3)
C5—C6—C20119.9 (3)C50—C51—C35119.4 (3)
C5—C6—C7123.6 (3)C50—C51—C52122.9 (3)
C20—C6—C7110.7 (3)C35—C51—C52110.6 (3)
C8—C7—C6106.9 (3)C60—C52—C72111.9 (3)
C8—C7—C68108.2 (3)C60—C52—C51110.0 (3)
C6—C7—C68115.9 (3)C72—C52—C51109.3 (3)
C8—C7—C22111.9 (3)C60—C52—C53108.4 (3)
C6—C7—C22100.9 (3)C72—C52—C53116.0 (3)
C68—C7—C22112.9 (3)C51—C52—C53100.6 (3)
C9—C8—C25110.5 (3)C54—C53—C36118.5 (3)
C9—C8—C7125.4 (3)C54—C53—C52122.8 (3)
C25—C8—C7121.1 (3)C36—C53—C52109.8 (3)
C8—C9—C1124.0 (3)C53—C54—C39120.1 (3)
C8—C9—C10110.1 (3)C53—C54—C55124.0 (3)
C1—C9—C10123.2 (3)C39—C54—C55108.7 (3)
C11—C10—C66113.5 (3)C56—C55—C54108.1 (3)
C11—C10—C9109.0 (3)C56—C55—C71114.4 (3)
C66—C10—C9111.5 (3)C54—C55—C71110.2 (3)
C11—C10—C26107.5 (3)C56—C55—C41109.9 (3)
C66—C10—C26113.4 (3)C54—C55—C41100.9 (3)
C9—C10—C26101.2 (3)C71—C55—C41112.3 (3)
C29—C11—C12108.2 (3)C60—C56—C57109.4 (3)
C29—C11—C10125.8 (3)C60—C56—C55124.1 (3)
C12—C11—C10121.4 (3)C57—C56—C55120.7 (3)
C2—C12—C11124.5 (3)C43—C57—C56123.7 (3)
C2—C12—C13124.1 (3)C43—C57—C58120.1 (3)
C11—C12—C13106.3 (3)C56—C57—C58106.5 (3)
C30—C13—C12108.4 (3)C46—C58—C59120.1 (3)
C30—C13—C14125.6 (3)C46—C58—C57120.0 (3)
C12—C13—C14121.6 (3)C59—C58—C57107.5 (3)
C13—C14—C33107.5 (3)C49—C59—C58119.7 (3)
C13—C14—C62114.1 (3)C49—C59—C60120.4 (3)
C33—C14—C62113.4 (3)C58—C59—C60108.2 (3)
C13—C14—C15108.9 (3)C56—C60—C59108.4 (3)
C33—C14—C15101.3 (3)C56—C60—C52125.3 (3)
C62—C14—C15110.9 (3)C59—C60—C52121.7 (3)
C16—C15—C3124.3 (3)F611—C61—F612107.9 (3)
C16—C15—C14109.9 (3)F611—C61—F613108.5 (3)
C3—C15—C14123.2 (3)F612—C61—F613106.6 (3)
C15—C16—C34110.6 (3)F611—C61—C31112.2 (3)
C15—C16—C17125.3 (3)F612—C61—C31111.5 (3)
C34—C16—C17120.6 (3)F613—C61—C31109.9 (3)
C16—C17—C64112.3 (3)F623—C62—F621107.9 (3)
C16—C17—C18107.5 (3)F623—C62—F622108.1 (3)
C64—C17—C18113.9 (3)F621—C62—F622107.0 (3)
C16—C17—C37111.2 (3)F623—C62—C14111.8 (3)
C64—C17—C37110.8 (3)F621—C62—C14111.2 (3)
C18—C17—C37100.6 (3)F622—C62—C14110.6 (3)
C4—C18—C19119.1 (3)F631—C63—F632108.0 (3)
C4—C18—C17123.5 (3)F631—C63—F633107.6 (3)
C19—C18—C17110.1 (3)F632—C63—F633106.1 (3)
C20—C19—C18120.6 (3)F631—C63—C3112.1 (3)
C20—C19—C38121.4 (3)F632—C63—C3112.2 (3)
C18—C19—C38108.5 (3)F633—C63—C3110.5 (3)
C19—C20—C6119.9 (3)F641—C64—F642108.1 (3)
C19—C20—C21122.2 (3)F641—C64—F643107.4 (3)
C6—C20—C21112.6 (3)F642—C64—F643107.3 (3)
C40—C21—C22109.5 (3)F641—C64—C17110.7 (3)
C40—C21—C20109.5 (3)F642—C64—C17112.0 (3)
C22—C21—C2099.9 (3)F643—C64—C17111.1 (3)
C40—C21—C69108.3 (3)F653—C65—F651107.3 (3)
C22—C21—C69117.6 (3)F653—C65—F652107.6 (3)
C20—C21—C69111.7 (3)F651—C65—F652107.1 (3)
C23—C22—C21121.7 (3)F653—C65—C28112.0 (3)
C23—C22—C7121.4 (3)F651—C65—C28112.1 (3)
C21—C22—C7110.7 (3)F652—C65—C28110.4 (3)
C22—C23—C24122.2 (3)F663—C66—F662107.7 (3)
C22—C23—C42124.8 (3)F663—C66—F661107.3 (3)
C24—C23—C42108.3 (3)F662—C66—F661107.4 (3)
C25—C24—C44118.5 (3)F663—C66—C10112.4 (3)
C25—C24—C23120.5 (3)F662—C66—C10110.5 (3)
C44—C24—C23108.7 (3)F661—C66—C10111.2 (3)
C24—C25—C26122.3 (3)F671—C67—F672107.9 (4)
C24—C25—C8119.5 (3)F671—C67—F673108.2 (4)
C26—C25—C8108.4 (3)F672—C67—F673106.6 (4)
C27—C26—C25119.8 (3)F671—C67—F67432.4 (9)
C27—C26—C10123.4 (3)F672—C67—F67477.5 (10)
C25—C26—C10108.3 (3)F673—C67—F674129.1 (11)
C26—C27—C45118.8 (3)F671—C67—F675131.5 (10)
C26—C27—C28123.6 (3)F672—C67—F67535.5 (8)
C45—C27—C28109.1 (3)F673—C67—F67573.5 (8)
C29—C28—C65115.8 (3)F674—C67—F675108.3 (13)
C29—C28—C27107.8 (3)F671—C67—F67678.1 (8)
C65—C28—C27112.3 (3)F672—C67—F676133.6 (8)
C29—C28—C47107.2 (3)F673—C67—F67634.6 (6)
C65—C28—C47111.2 (3)F674—C67—F676107.1 (12)
C27—C28—C47101.4 (3)F675—C67—F676106.2 (10)
C11—C29—C30108.9 (3)F671—C67—C1111.4 (3)
C11—C29—C28123.9 (3)F672—C67—C1111.4 (3)
C30—C29—C28122.5 (3)F673—C67—C1111.3 (3)
C13—C30—C29108.0 (3)F674—C67—C1113.9 (12)
C13—C30—C31123.6 (3)F675—C67—C1112.5 (9)
C29—C30—C31123.8 (3)F676—C67—C1108.4 (9)
C30—C31—C32107.9 (3)F684—C68—F681131.0 (12)
C30—C31—C48107.1 (3)F684—C68—F68236.0 (19)
C32—C31—C48101.1 (3)F681—C68—F682110.2 (4)
C30—C31—C61117.2 (3)F684—C68—F68372.3 (18)
C32—C31—C61110.5 (3)F681—C68—F683108.3 (5)
C48—C31—C61111.8 (3)F682—C68—F683107.0 (4)
C33—C32—C50120.0 (3)F684—C68—F685105.9 (10)
C33—C32—C31123.2 (3)F681—C68—F68573.2 (17)
C50—C32—C31109.6 (3)F682—C68—F685133.8 (9)
C32—C33—C34119.1 (3)F683—C68—F68537.9 (14)
C32—C33—C14123.7 (3)F684—C68—F686104.8 (11)
C34—C33—C14108.5 (3)F681—C68—F68635 (2)
C35—C34—C33120.8 (3)F682—C68—F68676 (2)
C35—C34—C16121.0 (3)F683—C68—F686127.7 (10)
C33—C34—C16108.1 (3)F685—C68—F686102.2 (11)
C34—C35—C51119.7 (3)F684—C68—C7114.9 (8)
C34—C35—C36120.2 (3)F681—C68—C7109.9 (4)
C51—C35—C36108.6 (3)F682—C68—C7109.4 (4)
C37—C36—C53121.2 (3)F683—C68—C7112.0 (4)
C37—C36—C35120.3 (3)F685—C68—C7112.2 (7)
C53—C36—C35108.4 (3)F686—C68—C7115.6 (8)
C36—C37—C38119.1 (3)F691—C69—F693108.5 (4)
C36—C37—C17122.8 (3)F691—C69—F692108.1 (4)
C38—C37—C17110.2 (3)F693—C69—F692105.2 (3)
C39—C38—C37120.2 (3)F691—C69—C21112.5 (3)
C39—C38—C19118.8 (3)F693—C69—C21112.5 (3)
C37—C38—C19108.6 (3)F692—C69—C21109.8 (3)
C38—C39—C54120.6 (3)F701—C70—F702107.6 (3)
C38—C39—C40121.2 (3)F701—C70—F703107.9 (3)
C54—C39—C40108.3 (3)F702—C70—F703107.5 (3)
C41—C40—C39110.6 (3)F701—C70—C42110.9 (3)
C41—C40—C21125.3 (4)F702—C70—C42111.6 (3)
C39—C40—C21121.2 (3)F703—C70—C42111.2 (3)
C40—C41—C42122.0 (3)F711—C71—F712107.1 (3)
C40—C41—C55109.8 (3)F711—C71—F713107.6 (3)
C42—C41—C55124.6 (3)F712—C71—F713106.6 (3)
C41—C42—C70115.4 (3)F711—C71—C55113.7 (3)
C41—C42—C43109.1 (3)F712—C71—C55110.8 (3)
C70—C42—C43110.1 (3)F713—C71—C55110.6 (3)
C41—C42—C23109.5 (3)F721—C72—F723107.9 (3)
C70—C42—C23111.1 (3)F721—C72—F722107.4 (3)
C43—C42—C23100.7 (3)F723—C72—F722107.5 (3)
C57—C43—C44120.3 (3)F721—C72—C52112.8 (3)
C57—C43—C42123.3 (3)F723—C72—C52110.1 (3)
C44—C43—C42109.6 (3)F722—C72—C52111.0 (3)
  5 in total

1.  Synthesis, structure, and 19F NMR spectra of 1,3,7,10,14,17,23,28,31,40-C60(CF3)10.

Authors:  Ivan E Kareev; Igor V Kuvychko; Sergey F Lebedkin; Susie M Miller; Oren P Anderson; Konrad Seppelt; Steven H Strauss; Olga V Boltalina
Journal:  J Am Chem Soc       Date:  2005-06-15       Impact factor: 15.419

2.  X-ray structure and DFT study of C1-C60(CF3)12. A high-energy, kinetically-stable isomer prepared at 500 degrees C.

Authors:  Ivan E Kareev; Natalia B Shustova; Dmitry V Peryshkov; Sergey F Lebedkin; Susie M Miller; Oren P Anderson; Alexey A Popov; Olga V Boltalina; Steven H Strauss
Journal:  Chem Commun (Camb)       Date:  2007-03-19       Impact factor: 6.222

3.  Electrochemical, spectroscopic, and DFT study of C60(CF3)n frontier orbitals (n = 2-18): the link between double bonds in pentagons and reduction potentials.

Authors:  Alexey A Popov; Ivan E Kareev; Natalia B Shustova; Evgeny B Stukalin; Sergey F Lebedkin; Konrad Seppelt; Steven H Strauss; Olga V Boltalina; Lothar Dunsch
Journal:  J Am Chem Soc       Date:  2007-08-24       Impact factor: 15.419

4.  New trifluoromethylated derivatives of [60]fullerene, C60(CF3)n with n = 12 and 14.

Authors:  Nadezhda A Omelyanyuk; Alexey A Goryunkov; Nadezhda B Tamm; Stanislav M Avdoshenko; Ilya N Ioffe; Lev N Sidorov; Erhard Kemnitz; Sergey I Troyanov
Journal:  Chem Commun (Camb)       Date:  2007-09-05       Impact factor: 6.222

5.  Selective synthesis of a trifluoromethylated fullerene and the crystal structure of C60(CF3)12.

Authors:  Sergey I Troyanov; Anton Dimitrov; Erhard Kemnitz
Journal:  Angew Chem Int Ed Engl       Date:  2006-03-13       Impact factor: 15.336
  5 in total

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