Literature DB >> 21754635

[η-(Phenyl-ethyn-yl)cyclo-penta-dien-yl](η-tetra-phenyl-cyclo-butadiene)cobalt(I).

Donagh Courtney, Anthony R Manning, C John McAdam, Jim Simpson.   

Abstract

In the title compound, [Co(C(13)H(9))(C(28)H(20))], the Co atom is sandwiched between cyclo-penta-dienyl and cyclo-butadienyl rings that are inclined at a dihedral angle of 2.6 (3)°. The four phenyl rings are tilted with respect to the cyclo-butadienyl plane so that the C(4)Ph(4) unit constitutes a four-bladed propeller. The phenyl ring of the phenyl-alkyne substituent is inclined to the cyclo-penta-dienyl ring at an angle of 34.92 (18)°. The crystal structure is stabilized solely by C-H⋯π inter-actions which generate a three-dimensional network.

Entities:  

Year:  2011        PMID： 21754635      PMCID： PMC3120504          DOI： 10.1107/S1600536811016928

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


Related literature

For the synthesis, see: Stephens & Castro (1963 ▶). For related structures, see: Classen et al. (2002 ▶); Cuffe et al. (2005 ▶); Kjaergaard et al. (2008 ▶); Zora et al. (2006 ▶). For recent applications of [Co(η4-C4Ph4)(η5-C5H4 R)] compounds, see: O’Donohue et al. (2011a ▶,b ▶); Nguyen et al. (2008 ▶).

Experimental

Crystal data

[Co(C13H9)(C28H20)] M = 580.57 Monoclinic, a = 11.2685 (5) Å b = 14.9167 (7) Å c = 16.8122 (8) Å β = 97.937 (3)° V = 2798.9 (2) Å3 Z = 4 Mo Kα radiation μ = 0.64 mm−1 T = 91 K 0.46 × 0.34 × 0.13 mm

Data collection

Bruker APEXII CCD area-detector diffractometer Absorption correction: multi-scan (SADABS; Bruker, 2006 ▶) T min = 0.829, T max = 1.000 25140 measured reflections 3651 independent reflections 3130 reflections with I > 2σ(I) R int = 0.050 θmax = 22.6°

Refinement

R[F 2 > 2σ(F 2)] = 0.045 wR(F 2) = 0.130 S = 1.06 3651 reflections 379 parameters H-atom parameters constrained Δρmax = 1.05 e Å−3 Δρmin = −0.48 e Å−3 Data collection: APEX2 (Bruker, 2006 ▶); cell refinement: APEX2 and SAINT (Bruker, 2006 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶) and TITAN (Hunter & Simpson, 1999 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶) and TITAN; molecular graphics: ORTEP-3 (Farrugia, 1997 ▶) and Mercury (Macrae et al., 2008 ▶); software used to prepare material for publication: SHELXL97, enCIFer (Allen et al., 2004 ▶), PLATON (Spek, 2009 ▶) and publCIF (Westrip, 2010 ▶). Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536811016928/cv5089sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536811016928/cv5089Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Co(C13H9)(C28H20)]F(000) = 1208
Mr = 580.57Dx = 1.378 Mg m−3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 5542 reflections
a = 11.2685 (5) Åθ = 2.3–22.4°
b = 14.9167 (7) ŵ = 0.64 mm−1
c = 16.8122 (8) ÅT = 91 K
β = 97.937 (3)°Irregular fragment, orange
V = 2798.9 (2) Å30.46 × 0.34 × 0.13 mm
Z = 4
Bruker APEXII CCD area-detector diffractometer3651 independent reflections
Radiation source: fine-focus sealed tube3130 reflections with I > 2σ(I)
graphiteRint = 0.050
ω scansθmax = 22.6°, θmin = 1.8°
Absorption correction: multi-scan (SADABS; Bruker, 2006)h = −12→12
Tmin = 0.829, Tmax = 1.000k = −16→16
25140 measured reflectionsl = −16→18
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.045Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.130H-atom parameters constrained
S = 1.06w = 1/[σ2(Fo2) + (0.0693P)2 + 4.4297P] where P = (Fo2 + 2Fc2)/3
3651 reflections(Δ/σ)max < 0.001
379 parametersΔρmax = 1.05 e Å−3
0 restraintsΔρmin = −0.48 e Å−3
Experimental. IR ν/cm-1ν(C≡C) 2214 (ATR). 1H NMR (CDCl3): δ 7.5 (8H, m, Cb-o-Ph), 7.42 (2H, m, C2-m-Ph), 7.27 (1H, m, C2-p-Ph), 7.2 (12H, m, Cb-m/p-Ph), 7.14 (2H, m, C2-o-Ph), 4.82 (2H, t, α-Cp), 4.65 (2H, t, β-Cp). 13C NMR (CDCl3): δ 135.6 (Cb-ipso-Ph), 131.4 (C2-o-Ph), 128.9 (C2-m-Ph & Cb-o-Ph), 128.1 (Cb-m-Ph), 127.6 (C2-p-Ph), 126.4 (Cb-p-Ph), 123.7 (C2-ipso-Ph), 87.8 (C≡CPh), 85.7 (α-Cp), 85.2 (C≡CPh), 84.9 (β-Cp), 79.2 (ipso-Cp), 76.2 (C4Ph4). UV-Vis, λmax/nm (ε/dm3mol-1cm-1) (CH2Cl2): 269 (44 000), 300 (sh, 30 000), 330 (sh, 24 000) 385 (sh, 4800).
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*/Ueq
C10.6521 (3)0.2050 (2)1.0157 (2)0.0227 (8)
C20.5229 (3)0.2125 (2)1.0222 (2)0.0230 (8)
C30.4966 (3)0.1499 (2)0.9545 (2)0.0237 (8)
C40.6247 (3)0.1436 (2)0.9479 (2)0.0236 (8)
Co10.56188 (4)0.26618 (3)0.92077 (3)0.0238 (2)
C50.7628 (3)0.2358 (2)1.0628 (2)0.0255 (9)
C60.8710 (3)0.2326 (2)1.0314 (2)0.0300 (9)
H60.87190.21380.97750.036*
C70.9761 (4)0.2564 (3)1.0777 (3)0.0369 (10)
H71.04950.25221.05610.044*
C80.9763 (4)0.2865 (3)1.1556 (3)0.0394 (10)
H81.04960.30221.18750.047*
C90.8702 (3)0.2934 (3)1.1867 (2)0.0362 (10)
H90.86960.31641.23930.043*
C100.7642 (3)0.2669 (2)1.1414 (2)0.0300 (9)
H100.69150.27001.16390.036*
C110.4524 (3)0.2540 (2)1.0794 (2)0.0221 (8)
C120.4748 (3)0.3418 (2)1.1069 (2)0.0254 (8)
H120.53610.37591.08760.030*
C130.4084 (3)0.3795 (2)1.1618 (2)0.0281 (9)
H130.42540.43891.18050.034*
C140.3184 (3)0.3316 (3)1.1894 (2)0.0287 (9)
H140.27280.35771.22690.034*
C150.2945 (3)0.2448 (3)1.1621 (2)0.0269 (9)
H150.23180.21171.18070.032*
C160.3611 (3)0.2061 (2)1.1083 (2)0.0221 (8)
H160.34460.14631.09070.027*
C170.3896 (3)0.1023 (2)0.9165 (2)0.0232 (8)
C180.4002 (4)0.0193 (2)0.8804 (2)0.0311 (9)
H180.4771−0.00690.88100.037*
C190.2997 (4)−0.0253 (3)0.8438 (2)0.0380 (10)
H190.3085−0.08120.81820.046*
C200.1878 (4)0.0102 (3)0.8439 (2)0.0387 (11)
H200.1192−0.02140.81930.046*
C210.1748 (3)0.0917 (3)0.8796 (2)0.0350 (10)
H210.09710.11650.87980.042*
C220.2753 (3)0.1382 (3)0.9157 (2)0.0295 (9)
H220.26590.19480.93990.035*
C230.6966 (3)0.0865 (2)0.9016 (2)0.0252 (8)
C240.6679 (3)0.0760 (3)0.8189 (2)0.0321 (9)
H240.60050.10660.79130.038*
C250.7359 (4)0.0216 (3)0.7764 (3)0.0392 (10)
H250.71500.01500.72000.047*
C260.8343 (4)−0.0232 (3)0.8155 (3)0.0421 (11)
H260.8820−0.05970.78620.050*
C270.8628 (4)−0.0144 (3)0.8978 (3)0.0387 (10)
H270.9296−0.04580.92520.046*
C280.7945 (3)0.0398 (2)0.9404 (2)0.0301 (9)
H280.81470.04520.99690.036*
C290.6216 (4)0.3951 (2)0.9078 (2)0.0335 (10)
C300.4945 (3)0.3952 (2)0.9017 (2)0.0298 (9)
H300.44840.42710.93560.036*
C310.4490 (3)0.3399 (3)0.8368 (2)0.0323 (9)
H310.36670.32810.81940.039*
C320.5459 (3)0.3053 (3)0.8023 (2)0.0298 (9)
H320.53990.26620.75730.036*
C330.6523 (3)0.3376 (2)0.8449 (2)0.0303 (9)
H330.73100.32410.83440.036*
C340.7017 (4)0.4436 (3)0.9644 (3)0.0388 (10)
C350.7710 (4)0.4866 (3)1.0105 (3)0.0410 (11)
C360.8551 (4)0.5366 (3)1.0640 (3)0.0411 (11)
C370.8290 (4)0.6205 (3)1.0890 (3)0.0480 (12)
H370.75420.64751.06980.058*
C380.9135 (4)0.6667 (3)1.1432 (3)0.0476 (12)
H380.89480.72451.16170.057*
C391.0170 (4)0.6311 (3)1.1682 (2)0.0413 (11)
H391.07270.66371.20480.050*
C401.0488 (4)0.5471 (3)1.1432 (3)0.0474 (12)
H401.12560.52271.16150.057*
C410.9665 (4)0.4998 (3)1.0913 (3)0.0438 (11)
H410.98610.44171.07400.053*
U11U22U33U12U13U23
C10.026 (2)0.0215 (19)0.0215 (19)0.0007 (15)0.0054 (15)0.0031 (15)
C20.0230 (19)0.0213 (19)0.025 (2)−0.0014 (15)0.0043 (16)0.0013 (16)
C30.027 (2)0.0217 (19)0.0235 (19)0.0017 (16)0.0083 (16)0.0021 (16)
C40.028 (2)0.0210 (19)0.0219 (19)0.0008 (16)0.0028 (15)0.0031 (16)
Co10.0257 (3)0.0224 (3)0.0237 (3)0.0001 (2)0.0054 (2)0.0023 (2)
C50.025 (2)0.023 (2)0.029 (2)0.0011 (16)0.0044 (17)0.0046 (16)
C60.025 (2)0.035 (2)0.031 (2)0.0000 (17)0.0060 (18)0.0002 (17)
C70.022 (2)0.046 (3)0.042 (3)0.0044 (18)0.0057 (19)−0.001 (2)
C80.024 (2)0.047 (3)0.044 (3)−0.0002 (19)−0.0071 (19)0.004 (2)
C90.035 (2)0.040 (2)0.032 (2)0.0029 (19)−0.0012 (19)0.0007 (19)
C100.026 (2)0.030 (2)0.033 (2)0.0017 (17)0.0046 (18)0.0046 (17)
C110.0200 (19)0.027 (2)0.018 (2)0.0014 (15)−0.0005 (15)0.0005 (15)
C120.026 (2)0.026 (2)0.023 (2)−0.0035 (16)0.0019 (16)0.0022 (16)
C130.035 (2)0.024 (2)0.024 (2)0.0007 (17)−0.0012 (17)−0.0035 (16)
C140.029 (2)0.036 (2)0.021 (2)0.0077 (18)0.0047 (16)−0.0025 (17)
C150.022 (2)0.037 (2)0.023 (2)−0.0005 (16)0.0046 (16)0.0013 (17)
C160.0212 (19)0.0227 (19)0.0213 (19)−0.0012 (15)−0.0008 (15)−0.0011 (15)
C170.030 (2)0.024 (2)0.0172 (18)−0.0031 (16)0.0054 (15)0.0032 (16)
C180.037 (2)0.028 (2)0.030 (2)−0.0048 (18)0.0114 (18)0.0021 (18)
C190.056 (3)0.029 (2)0.029 (2)−0.019 (2)0.008 (2)−0.0058 (18)
C200.040 (3)0.051 (3)0.025 (2)−0.023 (2)0.0027 (18)−0.0011 (19)
C210.024 (2)0.051 (3)0.028 (2)−0.0068 (19)−0.0016 (17)0.004 (2)
C220.034 (2)0.032 (2)0.022 (2)0.0005 (18)0.0035 (16)0.0023 (17)
C230.026 (2)0.0194 (19)0.032 (2)−0.0026 (16)0.0102 (17)0.0023 (16)
C240.036 (2)0.033 (2)0.028 (2)−0.0001 (18)0.0074 (18)−0.0001 (18)
C250.053 (3)0.036 (2)0.032 (2)−0.008 (2)0.017 (2)−0.0084 (19)
C260.041 (3)0.030 (2)0.062 (3)−0.009 (2)0.033 (2)−0.013 (2)
C270.028 (2)0.028 (2)0.061 (3)−0.0002 (18)0.012 (2)−0.003 (2)
C280.032 (2)0.027 (2)0.032 (2)−0.0004 (17)0.0075 (18)−0.0010 (17)
C290.043 (2)0.021 (2)0.033 (2)−0.0109 (18)−0.0080 (19)0.0093 (18)
C300.033 (2)0.023 (2)0.033 (2)0.0036 (17)0.0048 (17)0.0052 (17)
C310.036 (2)0.030 (2)0.029 (2)0.0023 (18)−0.0026 (18)0.0074 (17)
C320.039 (2)0.027 (2)0.023 (2)0.0005 (18)0.0045 (18)0.0047 (17)
C330.033 (2)0.032 (2)0.027 (2)−0.0016 (18)0.0084 (17)0.0062 (17)
C340.046 (3)0.031 (2)0.040 (3)−0.001 (2)0.007 (2)0.005 (2)
C350.043 (3)0.036 (2)0.043 (3)−0.006 (2)0.003 (2)−0.002 (2)
C360.045 (3)0.043 (3)0.037 (2)−0.012 (2)0.013 (2)−0.005 (2)
C370.046 (3)0.041 (3)0.058 (3)−0.004 (2)0.010 (2)−0.007 (2)
C380.057 (3)0.040 (3)0.046 (3)−0.017 (2)0.011 (2)−0.012 (2)
C390.045 (3)0.045 (3)0.036 (2)−0.018 (2)0.014 (2)−0.012 (2)
C400.045 (3)0.055 (3)0.040 (3)−0.008 (2)0.001 (2)−0.001 (2)
C410.051 (3)0.042 (3)0.037 (3)−0.003 (2)0.002 (2)0.003 (2)
C1—C51.456 (5)C18—H180.9500
C1—C41.462 (5)C19—C201.368 (6)
C1—C21.478 (5)C19—H190.9500
C1—Co11.991 (3)C20—C211.373 (6)
C2—C111.467 (5)C20—H200.9500
C2—C31.470 (5)C21—C221.393 (5)
C2—Co11.987 (3)C21—H210.9500
C3—C41.466 (5)C22—H220.9500
C3—C171.468 (5)C23—C281.389 (5)
C3—Co11.997 (3)C23—C241.392 (5)
C4—C231.471 (5)C24—C251.382 (6)
C4—Co11.991 (3)C24—H240.9500
Co1—C332.039 (4)C25—C261.382 (6)
Co1—C322.059 (4)C25—H250.9500
Co1—C292.059 (4)C26—C271.382 (6)
Co1—C302.078 (4)C26—H260.9500
Co1—C312.079 (4)C27—C281.383 (6)
C5—C61.395 (5)C27—H270.9500
C5—C101.398 (5)C28—H280.9500
C6—C71.371 (6)C29—C341.416 (6)
C6—H60.9500C29—C301.422 (6)
C7—C81.384 (6)C29—C331.439 (6)
C7—H70.9500C30—C311.407 (5)
C8—C91.374 (6)C30—H300.9500
C8—H80.9500C31—C321.404 (5)
C9—C101.382 (5)C31—H310.9500
C9—H90.9500C32—C331.396 (5)
C10—H100.9500C32—H320.9500
C11—C161.394 (5)C33—H330.9500
C11—C121.400 (5)C34—C351.207 (6)
C12—C131.386 (5)C35—C361.424 (6)
C12—H120.9500C36—C371.366 (6)
C13—C141.372 (5)C36—C411.388 (6)
C13—H130.9500C37—C381.404 (6)
C14—C151.388 (5)C37—H370.9500
C14—H140.9500C38—C391.297 (6)
C15—C161.380 (5)C38—H380.9500
C15—H150.9500C39—C401.383 (6)
C16—H160.9500C39—H390.9500
C17—C181.390 (5)C40—C411.377 (6)
C17—C221.393 (5)C40—H400.9500
C18—C191.382 (6)C41—H410.9500
C5—C1—C4133.9 (3)C16—C15—H15119.7
C5—C1—C2135.6 (3)C14—C15—H15119.7
C4—C1—C290.0 (3)C15—C16—C11120.5 (3)
C5—C1—Co1126.6 (2)C15—C16—H16119.7
C4—C1—Co168.44 (19)C11—C16—H16119.7
C2—C1—Co168.01 (19)C18—C17—C22118.2 (3)
C11—C2—C3134.9 (3)C18—C17—C3120.4 (3)
C11—C2—C1135.1 (3)C22—C17—C3121.4 (3)
C3—C2—C189.5 (3)C19—C18—C17120.6 (4)
C11—C2—Co1126.7 (2)C19—C18—H18119.7
C3—C2—Co168.71 (19)C17—C18—H18119.7
C1—C2—Co168.35 (19)C20—C19—C18120.8 (4)
C4—C3—C17134.0 (3)C20—C19—H19119.6
C4—C3—C290.2 (3)C18—C19—H19119.6
C17—C3—C2135.3 (3)C19—C20—C21119.8 (4)
C4—C3—Co168.21 (19)C19—C20—H20120.1
C17—C3—Co1127.5 (2)C21—C20—H20120.1
C2—C3—Co167.98 (19)C20—C21—C22120.1 (4)
C1—C4—C390.3 (3)C20—C21—H21120.0
C1—C4—C23134.7 (3)C22—C21—H21120.0
C3—C4—C23134.2 (3)C17—C22—C21120.5 (4)
C1—C4—Co168.49 (19)C17—C22—H22119.7
C3—C4—Co168.65 (19)C21—C22—H22119.7
C23—C4—Co1127.9 (2)C28—C23—C24118.2 (3)
C2—Co1—C463.05 (14)C28—C23—C4120.1 (3)
C2—Co1—C143.63 (14)C24—C23—C4121.7 (3)
C4—Co1—C143.07 (14)C25—C24—C23121.0 (4)
C2—Co1—C343.31 (14)C25—C24—H24119.5
C4—Co1—C343.14 (14)C23—C24—H24119.5
C1—Co1—C362.71 (14)C24—C25—C26120.2 (4)
C2—Co1—C33159.37 (15)C24—C25—H25119.9
C4—Co1—C33115.52 (15)C26—C25—H25119.9
C1—Co1—C33119.79 (15)C25—C26—C27119.4 (4)
C3—Co1—C33150.13 (15)C25—C26—H26120.3
C2—Co1—C32160.72 (15)C27—C26—H26120.3
C4—Co1—C32117.56 (15)C26—C27—C28120.3 (4)
C1—Co1—C32150.69 (15)C26—C27—H27119.9
C3—Co1—C32122.29 (15)C28—C27—H27119.9
C33—Co1—C3239.82 (15)C27—C28—C23120.9 (4)
C2—Co1—C29125.57 (15)C27—C28—H28119.6
C4—Co1—C29140.44 (15)C23—C28—H28119.6
C1—Co1—C29112.01 (15)C34—C29—C30126.1 (4)
C3—Co1—C29168.57 (15)C34—C29—C33127.0 (4)
C33—Co1—C2941.11 (16)C30—C29—C33106.9 (3)
C32—Co1—C2967.61 (15)C34—C29—Co1126.3 (3)
C2—Co1—C30112.71 (15)C30—C29—Co170.6 (2)
C4—Co1—C30175.54 (15)C33—C29—Co168.7 (2)
C1—Co1—C30133.08 (15)C31—C30—C29108.1 (3)
C3—Co1—C30135.03 (15)C31—C30—Co170.3 (2)
C33—Co1—C3067.86 (15)C29—C30—Co169.2 (2)
C32—Co1—C3066.89 (15)C31—C30—H30126.0
C29—Co1—C3040.20 (15)C29—C30—H30126.0
C2—Co1—C31127.49 (15)Co1—C30—H30126.1
C4—Co1—C31143.75 (15)C32—C31—C30108.4 (3)
C1—Co1—C31169.44 (15)C32—C31—Co169.4 (2)
C3—Co1—C31115.96 (15)C30—C31—Co170.2 (2)
C33—Co1—C3167.09 (15)C32—C31—H31125.8
C32—Co1—C3139.65 (15)C30—C31—H31125.8
C29—Co1—C3167.17 (15)Co1—C31—H31126.2
C30—Co1—C3139.56 (15)C33—C32—C31108.8 (3)
C6—C5—C10118.2 (3)C33—C32—Co169.3 (2)
C6—C5—C1120.7 (3)C31—C32—Co170.9 (2)
C10—C5—C1121.0 (3)C33—C32—H32125.6
C7—C6—C5120.5 (4)C31—C32—H32125.6
C7—C6—H6119.8Co1—C32—H32125.7
C5—C6—H6119.8C32—C33—C29107.9 (3)
C6—C7—C8120.7 (4)C32—C33—Co170.9 (2)
C6—C7—H7119.7C29—C33—Co170.2 (2)
C8—C7—H7119.7C32—C33—H33126.1
C9—C8—C7119.8 (4)C29—C33—H33126.1
C9—C8—H8120.1Co1—C33—H33124.5
C7—C8—H8120.1C35—C34—C29177.7 (4)
C8—C9—C10120.0 (4)C34—C35—C36178.6 (5)
C8—C9—H9120.0C37—C36—C41118.9 (4)
C10—C9—H9120.0C37—C36—C35121.4 (4)
C9—C10—C5120.8 (4)C41—C36—C35119.7 (4)
C9—C10—H10119.6C36—C37—C38119.6 (4)
C5—C10—H10119.6C36—C37—H37120.2
C16—C11—C12118.2 (3)C38—C37—H37120.2
C16—C11—C2120.3 (3)C39—C38—C37120.5 (4)
C12—C11—C2121.4 (3)C39—C38—H38119.7
C13—C12—C11120.7 (3)C37—C38—H38119.7
C13—C12—H12119.6C38—C39—C40122.1 (4)
C11—C12—H12119.6C38—C39—H39119.0
C14—C13—C12120.4 (3)C40—C39—H39119.0
C14—C13—H13119.8C41—C40—C39118.4 (4)
C12—C13—H13119.8C41—C40—H40120.8
C13—C14—C15119.5 (3)C39—C40—H40120.8
C13—C14—H14120.2C40—C41—C36120.4 (4)
C15—C14—H14120.2C40—C41—H41119.8
C16—C15—C14120.6 (3)C36—C41—H41119.8
Cg1 and Cg2 are the centroids of the C11–C16 and C17–C22 phenyl rings, respectively.
D—H···AD—HH···AD···AD—H···A
C32—H32···Cg1i0.952.663.460 (4)142
C14—H14···Cg2ii0.952.863.674 (4)144
C28—H28···Cg2iii0.952.933.578 (4)127
Table 1

Hydrogen-bond geometry (Å, °)

Cg1 and Cg2 are the centroids of the C11–C16 and C17–C22 phenyl rings, respectively.

D—H⋯AD—HH⋯AD⋯AD—H⋯A
C32—H32⋯Cg1i0.952.663.460 (4)142
C14—H14⋯Cg2ii0.952.863.674 (4)144
C28—H28⋯Cg2iii0.952.933.578 (4)127

Symmetry codes: (i) ; (ii) ; (iii) .

  3 in total

1.  Propynylferrocene and (phenylethynyl)ferrocene.

Authors:  Metin Zora; Canet Açikgöz; Tülay Asli Tumay; Mustafa Odabaşoğlu; Orhan Büyükgüngör
Journal:  Acta Crystallogr C       Date:  2006-07-14       Impact factor: 1.172

2.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

3.  Structure validation in chemical crystallography.

Authors:  Anthony L Spek
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2009-01-20
  3 in total

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