Literature DB >> 22220102

Ammonia-triphenyl-borane.

Marek Dąbrowski1, Krzysztof Durka, Sergiusz Luliński, Janusz Serwatowski, Jolanta Warkocka.   

Abstract

The asymmetric unit of the title compound, C(18)H(18)BN or (C(6)H(5))(3)B·NH(3), comprises two crystallographically independent but virtually identical mol-ecules. Mol-ecules of one type are linked with each other by N-H⋯π inter-actions, generating an infinite column aligned along the b-axis direction. The columns of different types of mol-ecules are inter-connected by C-H⋯π inter-actions, producing a three-dimensional array.

Entities:  

Year:  2011        PMID： 22220102      PMCID： PMC3247484          DOI： 10.1107/S1600536811044503

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


Related literature

For structural characterization of related triaryl­borane-ammonia complexes, see: Fuller et al. (2008 ▶); Hughes et al. (2002 ▶); Mountford et al. (2005 ▶).

Experimental

Crystal data

C18H18BN M = 259.14 Monoclinic, a = 10.3679 (5) Å b = 8.8238 (4) Å c = 15.7591 (8) Å β = 90.893 (3)° V = 1441.54 (12) Å3 Z = 4 Mo Kα radiation μ = 0.07 mm−1 T = 100 K 0.11 × 0.07 × 0.05 mm

Data collection

Bruker APEXII diffractometer Absorption correction: multi-scan (SORTAV; Blessing, 1995 ▶) T min = 0.972, T max = 0.998 20884 measured reflections 7145 independent reflections 5751 reflections with I > 2σ(I) R int = 0.039

Refinement

R[F 2 > 2σ(F 2)] = 0.043 wR(F 2) = 0.096 S = 1.06 7145 reflections 363 parameters 1 restraint H-atom parameters constrained Δρmax = 0.25 e Å−3 Δρmin = −0.22 e Å−3 Data collection: APEX2 (Bruker, 2010 ▶); cell refinement: SAINT (Bruker, 2010 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: DIAMOND (Brandenburg, 2005 ▶); software used to prepare material for publication: PLATON (Spek, 2009 ▶). Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536811044503/tk5004sup1.cif Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811044503/tk5004Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
C18H18BNF(000) = 552
Mr = 259.14Dx = 1.194 Mg m−3
Monoclinic, P21Melting point: 483 K
Hall symbol: P 2ybMo Kα radiation, λ = 0.71073 Å
a = 10.3679 (5) ÅCell parameters from 745 reflections
b = 8.8238 (4) Åθ = 2.8–29.2°
c = 15.7591 (8) ŵ = 0.07 mm−1
β = 90.893 (3)°T = 100 K
V = 1441.54 (12) Å3Unspecified, colourless
Z = 40.11 × 0.07 × 0.05 mm
Bruker APEXII diffractometer7145 independent reflections
Radiation source: TXS rotating anode5751 reflections with I > 2σ(I)
multi-layer opticsRint = 0.039
ω scansθmax = 27.5°, θmin = 1.3°
Absorption correction: multi-scan (SORTAV; Blessing, 1995)h = −13→13
Tmin = 0.972, Tmax = 0.998k = −11→11
20884 measured reflectionsl = −20→20
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.043Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.096H-atom parameters constrained
S = 1.06w = 1/[σ2(Fo2) + (0.0462P)2 + 0.0738P] where P = (Fo2 + 2Fc2)/3
7145 reflections(Δ/σ)max < 0.001
363 parametersΔρmax = 0.25 e Å−3
1 restraintΔρmin = −0.22 e Å−3
Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles
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
N10.46851 (13)0.30117 (16)−0.02663 (8)0.0244 (4)
C10.51455 (14)0.45031 (17)0.11530 (10)0.0192 (4)
C20.64440 (15)0.4531 (2)0.09392 (11)0.0279 (5)
C30.73558 (17)0.5327 (2)0.14187 (14)0.0395 (6)
C40.70043 (18)0.6109 (2)0.21272 (13)0.0366 (6)
C50.57240 (18)0.61029 (19)0.23632 (11)0.0297 (6)
C60.48228 (16)0.53094 (18)0.18834 (10)0.0230 (5)
C70.28194 (14)0.46142 (18)0.04095 (10)0.0212 (5)
C80.19055 (15)0.4907 (2)0.10358 (11)0.0259 (5)
C90.09070 (17)0.5922 (2)0.09175 (13)0.0330 (6)
C100.07548 (17)0.6675 (2)0.01537 (14)0.0371 (7)
C110.16106 (19)0.6391 (2)−0.04855 (13)0.0354 (6)
C120.26316 (17)0.5383 (2)−0.03553 (11)0.0273 (5)
C130.36994 (14)0.19909 (18)0.11091 (10)0.0186 (5)
C140.45190 (15)0.13105 (18)0.17077 (10)0.0215 (5)
C150.42616 (16)−0.01000 (19)0.20614 (11)0.0266 (5)
C160.31533 (16)−0.08671 (19)0.18238 (11)0.0271 (5)
C170.23054 (16)−0.0224 (2)0.12554 (11)0.0270 (5)
C180.25819 (16)0.1181 (2)0.09041 (11)0.0251 (5)
B10.40558 (17)0.3555 (2)0.06312 (11)0.0183 (5)
N2−0.01770 (13)0.62750 (15)0.51347 (8)0.0226 (4)
C190.10881 (15)0.54535 (18)0.38182 (10)0.0199 (5)
C200.23486 (16)0.4896 (2)0.38981 (10)0.0247 (5)
C210.27217 (18)0.3544 (2)0.35238 (11)0.0301 (6)
C220.18552 (18)0.2701 (2)0.30561 (11)0.0298 (5)
C230.06082 (17)0.32280 (19)0.29489 (11)0.0285 (6)
C240.02403 (16)0.45857 (19)0.33223 (10)0.0244 (5)
C25−0.04242 (15)0.79325 (17)0.37658 (10)0.0191 (4)
C26−0.01079 (15)0.84243 (18)0.29506 (10)0.0217 (5)
C27−0.09062 (16)0.93634 (19)0.24695 (11)0.0268 (5)
C28−0.20765 (16)0.9829 (2)0.27877 (11)0.0295 (5)
C29−0.24410 (16)0.9331 (2)0.35696 (12)0.0305 (6)
C30−0.16336 (15)0.84001 (19)0.40522 (11)0.0241 (5)
C310.17861 (14)0.79560 (18)0.46940 (10)0.0194 (4)
C320.21770 (16)0.7975 (2)0.55431 (11)0.0273 (5)
C330.32110 (18)0.8840 (2)0.58398 (12)0.0369 (6)
C340.38976 (17)0.9719 (2)0.52863 (12)0.0355 (6)
C350.35584 (16)0.9719 (2)0.44405 (12)0.0328 (6)
C360.25277 (16)0.8857 (2)0.41534 (11)0.0264 (5)
B20.05993 (17)0.6944 (2)0.43198 (11)0.0192 (5)
H20.671470.399010.045200.0334*
H30.823230.532660.125180.0473*
H40.763040.664990.245320.0439*
H50.546490.664240.285360.0357*
H60.394940.531230.205700.0276*
H80.197690.438520.156190.0311*
H90.032090.610430.136360.0396*
H100.006990.737700.007130.0445*
H110.150610.68840−0.101810.0425*
H120.321820.52144−0.080280.0327*
H140.528160.183010.188020.0258*
H150.48451−0.053270.246410.0319*
H160.29795−0.183940.205420.0326*
H170.15303−0.073550.110160.0324*
H180.198530.160710.050760.0301*
H410.407870.25119−0.058250.0365*
H420.536400.23835−0.015790.0365*
H430.496200.38380−0.055710.0365*
H200.296720.546010.421780.0296*
H210.358500.319840.359230.0361*
H220.210920.176740.280920.0357*
H230.000200.266270.261990.0342*
H24−0.061870.493500.323690.0293*
H260.068560.810220.271700.0260*
H27−0.064870.968590.192250.0322*
H28−0.262111.048630.246660.0354*
H29−0.325420.962410.378560.0366*
H30−0.191080.807060.459350.0289*
H320.171830.737200.593630.0327*
H330.344260.882300.642530.0443*
H340.459931.031900.548660.0426*
H350.403331.031400.405170.0393*
H360.231220.887510.356540.0317*
H44−0.045270.705730.546150.0339*
H450.035860.566940.544740.0339*
H46−0.086850.572630.494840.0339*
U11U22U33U12U13U23
N10.0297 (8)0.0211 (7)0.0224 (7)−0.0042 (6)0.0037 (6)−0.0002 (6)
C10.0193 (8)0.0134 (7)0.0247 (8)−0.0014 (6)−0.0021 (6)0.0065 (6)
C20.0221 (9)0.0250 (9)0.0365 (10)−0.0022 (7)0.0010 (7)0.0007 (8)
C30.0206 (9)0.0395 (11)0.0581 (13)−0.0088 (9)−0.0048 (9)0.0057 (10)
C40.0344 (10)0.0239 (10)0.0508 (12)−0.0080 (8)−0.0213 (9)0.0031 (9)
C50.0425 (11)0.0162 (8)0.0301 (10)0.0016 (8)−0.0132 (8)0.0002 (7)
C60.0240 (8)0.0198 (8)0.0251 (8)0.0002 (7)−0.0018 (7)0.0022 (7)
C70.0201 (8)0.0165 (8)0.0270 (8)−0.0071 (7)−0.0039 (6)−0.0005 (7)
C80.0197 (8)0.0256 (9)0.0323 (9)−0.0046 (7)−0.0004 (7)0.0003 (8)
C90.0196 (9)0.0293 (10)0.0500 (12)−0.0035 (8)−0.0012 (8)−0.0081 (9)
C100.0251 (10)0.0259 (10)0.0597 (14)0.0018 (8)−0.0180 (9)−0.0060 (9)
C110.0411 (11)0.0237 (10)0.0408 (11)−0.0038 (8)−0.0225 (9)0.0023 (8)
C120.0295 (9)0.0242 (9)0.0278 (9)−0.0041 (8)−0.0078 (7)0.0006 (7)
C130.0191 (8)0.0168 (8)0.0199 (8)−0.0015 (6)0.0053 (6)−0.0024 (6)
C140.0201 (8)0.0199 (8)0.0245 (8)−0.0020 (7)0.0026 (6)−0.0011 (7)
C150.0294 (9)0.0217 (9)0.0290 (9)0.0044 (7)0.0068 (7)0.0060 (7)
C160.0348 (10)0.0148 (8)0.0323 (10)−0.0001 (7)0.0173 (8)−0.0010 (7)
C170.0277 (9)0.0241 (9)0.0295 (9)−0.0097 (8)0.0084 (7)−0.0062 (8)
C180.0251 (9)0.0254 (9)0.0247 (8)−0.0064 (7)0.0007 (7)0.0004 (7)
B10.0206 (9)0.0179 (9)0.0165 (8)−0.0024 (7)0.0020 (7)−0.0003 (7)
N20.0275 (7)0.0176 (7)0.0229 (7)0.0000 (6)0.0061 (6)0.0002 (6)
C190.0267 (9)0.0148 (8)0.0182 (8)0.0006 (7)0.0054 (6)0.0024 (6)
C200.0277 (9)0.0223 (9)0.0241 (8)0.0027 (7)0.0036 (7)−0.0005 (7)
C210.0335 (10)0.0262 (10)0.0309 (10)0.0078 (8)0.0111 (8)0.0022 (8)
C220.0460 (11)0.0167 (8)0.0271 (9)0.0031 (8)0.0162 (8)0.0005 (7)
C230.0427 (11)0.0177 (9)0.0254 (9)−0.0064 (8)0.0072 (8)−0.0036 (7)
C240.0270 (9)0.0203 (8)0.0261 (9)−0.0012 (7)0.0033 (7)−0.0001 (7)
C250.0196 (8)0.0134 (7)0.0243 (8)−0.0037 (6)−0.0002 (6)−0.0042 (6)
C260.0201 (8)0.0191 (8)0.0259 (8)−0.0008 (7)−0.0002 (7)−0.0004 (7)
C270.0288 (9)0.0231 (9)0.0285 (9)−0.0052 (7)−0.0036 (7)0.0035 (7)
C280.0289 (9)0.0222 (9)0.0370 (10)0.0022 (8)−0.0108 (8)−0.0002 (8)
C290.0210 (9)0.0308 (10)0.0396 (11)0.0048 (7)−0.0033 (7)−0.0110 (8)
C300.0234 (9)0.0220 (9)0.0269 (9)−0.0017 (7)0.0008 (7)−0.0054 (7)
C310.0193 (8)0.0154 (7)0.0236 (8)0.0060 (6)0.0017 (6)−0.0034 (6)
C320.0297 (9)0.0262 (9)0.0259 (9)−0.0010 (8)0.0005 (7)−0.0003 (7)
C330.0378 (11)0.0426 (12)0.0301 (10)−0.0024 (9)−0.0076 (8)−0.0083 (9)
C340.0265 (9)0.0335 (10)0.0464 (11)−0.0054 (8)−0.0051 (8)−0.0082 (9)
C350.0255 (9)0.0294 (10)0.0434 (11)−0.0052 (8)0.0022 (8)0.0006 (9)
C360.0241 (9)0.0258 (9)0.0294 (10)−0.0023 (7)0.0004 (7)0.0015 (7)
B20.0223 (9)0.0168 (9)0.0185 (9)0.0002 (7)0.0048 (7)−0.0008 (7)
N1—B11.639 (2)C15—H150.9500
N1—H420.9100C16—H160.9500
N1—H430.9100C17—H170.9500
N1—H410.9100C18—H180.9500
N2—B21.636 (2)C19—B21.620 (2)
N2—H460.9100C19—C201.400 (2)
N2—H450.9100C19—C241.396 (2)
N2—H440.9100C20—C211.389 (2)
C1—C61.398 (2)C21—C221.372 (3)
C1—C21.393 (2)C22—C231.382 (3)
C1—B11.620 (2)C23—C241.391 (2)
C2—C31.391 (3)C25—B21.619 (2)
C3—C41.367 (3)C25—C301.401 (2)
C4—C51.384 (3)C25—C261.400 (2)
C5—C61.383 (2)C26—C271.388 (2)
C7—C121.394 (2)C27—C281.383 (2)
C7—C81.403 (2)C28—C291.367 (3)
C7—B11.620 (2)C29—C301.391 (2)
C8—C91.379 (2)C31—B21.624 (2)
C9—C101.382 (3)C31—C321.392 (2)
C10—C111.376 (3)C31—C361.403 (2)
C11—C121.395 (3)C32—C331.391 (3)
C13—C141.396 (2)C33—C341.374 (3)
C13—B11.618 (2)C34—C351.373 (3)
C13—C181.395 (2)C35—C361.382 (2)
C14—C151.391 (2)C20—H200.9500
C15—C161.380 (2)C21—H210.9500
C16—C171.368 (2)C22—H220.9500
C17—C181.390 (2)C23—H230.9500
C2—H20.9500C24—H240.9500
C3—H30.9500C26—H260.9500
C4—H40.9500C27—H270.9500
C5—H50.9500C28—H280.9500
C6—H60.9500C29—H290.9500
C8—H80.9500C30—H300.9500
C9—H90.9500C32—H320.9500
C10—H100.9500C33—H330.9500
C11—H110.9500C34—H340.9500
C12—H120.9500C35—H350.9500
C14—H140.9500C36—H360.9500
N1···C2i3.448 (2)C36···H263.0100
N1···C1i3.402 (2)C36···H203.0300
N2···C31ii3.383 (2)H2···N12.5300
N2···C36ii3.440 (2)H2···H422.2000
N2···C30ii3.395 (2)H2···H432.4000
N1···H122.6000H2···C11i2.8800
N1···H22.5300H2···C17iii2.9700
N2···H302.5300H2···C18iii2.9800
N2···H322.5100H3···H9iv2.2800
C1···N1iii3.402 (2)H3···C9iv2.8800
C2···C11i3.507 (3)H4···C26iv2.9200
C2···C18iii3.416 (2)H4···C27iv2.8300
C2···N1iii3.448 (2)H4···C28iv2.8700
C4···C28iv3.569 (3)H4···C25iv3.0800
C6···C83.307 (2)H4···C29iv2.9500
C6···C143.553 (2)H4···C30iv3.0400
C8···C63.307 (2)H6···C82.6600
C8···C183.369 (2)H6···C72.9000
C11···C2iii3.507 (3)H6···C213.0800
C14···C63.553 (2)H6···H82.3300
C18···C83.369 (2)H8···C63.1000
C18···C2i3.416 (2)H8···H62.3300
C20···C30ii3.578 (2)H8···C132.8600
C20···C363.523 (2)H8···C183.0800
C24···C32ii3.411 (2)H8···C222.7900
C24···C263.455 (2)H8···C232.8200
C26···C243.455 (2)H9···H3v2.2800
C26···C363.323 (2)H10···H18ix2.4000
C28···C4v3.569 (3)H11···H27x2.5600
C29···C32vi3.515 (3)H12···N12.6000
C30···N2vi3.395 (2)H12···C14iii2.9300
C30···C20vi3.578 (2)H12···H412.5700
C31···N2vi3.383 (2)H12···H432.2100
C32···C24vi3.411 (2)H14···C12.6300
C32···C29ii3.515 (3)H14···C23.0600
C36···C203.523 (2)H16···H36xi2.5700
C36···N2vi3.440 (2)H17···C9xi3.0300
C36···C263.323 (2)H17···C10xi2.8400
C1···H142.6300H18···H10x2.4000
C1···H42iii3.0300H18···C72.8000
C1···H41iii2.9200H18···C83.0300
C2···H422.7900H18···C10x3.0100
C2···H41iii2.7400H20···H34vii2.5600
C2···H143.0600H20···C363.0300
C2···H432.8600H20···C312.6300
C3···H41iii2.7600H22···C143.0900
C4···H41iii2.9400H22···C173.0200
C4···H33vii3.0900H22···C183.0900
C5···H41iii3.0800H22···C153.0300
C5···H33vii2.9000H22···C163.0100
C6···H83.1000H23···C27xi3.0700
C6···H41iii3.0600H24···C32ii3.0700
C7···H62.9000H24···C252.7800
C7···H182.8000H26···H362.2400
C8···H62.6600H26···C363.0100
C8···H183.0300H26···C16viii3.0800
C9···H17viii3.0300H26···C192.9400
C9···H3v2.8800H27···H11ix2.5600
C10···H17viii2.8400H27···C11ix2.8800
C10···H18ix3.0100H30···H442.2100
C11···H2iii2.8800H30···H462.4000
C11···H27x2.8800H30···N22.5300
C12···H432.8000H30···C20vi2.9100
C12···H42iii2.8300H32···H452.1900
C12···H412.9700H32···C24vi3.0600
C13···H82.8600H32···C28ii3.0300
C14···H12i2.9300H32···C23vi3.1000
C14···H223.0900H32···N22.5100
C14···H43i2.8900H32···H442.3800
C15···H223.0300H32···C29ii2.8900
C15···H43i2.6800H33···C5xii2.9000
C16···H36xi2.9000H33···C4xii3.0900
C16···H223.0100H34···H20xii2.5600
C16···H26xi3.0800H36···C252.9800
C16···H43i2.8300H36···C262.7000
C17···H223.0200H36···H16viii2.5700
C17···H2i2.9700H36···C16viii2.9000
C18···H83.0800H36···H262.2400
C18···H413.0600H41···C122.9700
C18···H223.0900H41···C183.0600
C18···H2i2.9800H41···C1i2.9200
C19···H262.9400H41···C2i2.7400
C20···H30ii2.9100H41···H122.5700
C21···H63.0800H41···C4i2.9400
C22···H44ii2.8300H41···C5i3.0800
C22···H82.7900H41···C6i3.0600
C23···H44ii2.7200H41···C3i2.7600
C23···H82.8200H42···C22.7900
C23···H32ii3.1000H42···C1i3.0300
C24···H32ii3.0600H42···C12i2.8300
C24···H463.0000H42···H22.2000
C24···H44ii2.9500H43···C122.8000
C25···H242.7800H43···H22.4000
C25···H45vi2.7200H43···H122.2100
C25···H362.9800H43···C14iii2.8900
C25···H4v3.0800H43···C15iii2.6800
C26···H4v2.9200H43···C16iii2.8300
C26···H362.7000H43···C22.8600
C27···H23viii3.0700H44···C302.7800
C27···H4v2.8300H44···C322.8500
C28···H4v2.8700H44···H302.2100
C28···H32vi3.0300H44···H322.3800
C29···H45vi2.8900H44···C22vi2.8300
C29···H32vi2.8900H44···C23vi2.7200
C29···H4v2.9500H44···C24vi2.9500
C30···H45vi2.5200H45···C322.7800
C30···H442.7800H45···H322.1900
C30···H4v3.0400H45···C25ii2.7200
C30···H462.8600H45···C29ii2.8900
C31···H46vi2.6900H45···C30ii2.5200
C31···H202.6300H46···C243.0000
C32···H46vi2.8800H46···C302.8600
C32···H24vi3.0700H46···H302.4000
C32···H442.8500H46···C31ii2.6900
C32···H452.7800H46···C32ii2.8800
C35···H46vi3.0900H46···C35ii3.0900
C36···H46vi2.7900H46···C36ii2.7900
B1—N1—H42109.00C24—C19—B2121.30 (14)
B1—N1—H43109.00C20—C19—B2122.69 (14)
H41—N1—H42109.00C20—C19—C24115.87 (15)
H41—N1—H43109.00C19—C20—C21121.97 (16)
H42—N1—H43109.00C20—C21—C22120.63 (17)
B1—N1—H41109.00C21—C22—C23119.12 (16)
H44—N2—H46109.00C22—C23—C24120.03 (16)
H45—N2—H46109.00C19—C24—C23122.35 (15)
H44—N2—H45109.00C26—C25—C30115.34 (14)
B2—N2—H44109.00C26—C25—B2120.07 (14)
B2—N2—H45109.00C30—C25—B2124.56 (14)
B2—N2—H46109.00C25—C26—C27122.69 (15)
C2—C1—C6115.76 (14)C26—C27—C28119.90 (16)
C2—C1—B1123.74 (14)C27—C28—C29119.20 (16)
C6—C1—B1120.45 (13)C28—C29—C30120.68 (16)
C1—C2—C3121.91 (16)C25—C30—C29122.12 (16)
C2—C3—C4120.73 (17)C36—C31—B2120.69 (14)
C3—C4—C5119.12 (17)C32—C31—C36115.00 (14)
C4—C5—C6119.84 (16)C32—C31—B2124.28 (14)
C1—C6—C5122.64 (15)C31—C32—C33122.75 (16)
C12—C7—B1124.51 (14)C32—C33—C34120.03 (17)
C8—C7—C12115.59 (15)C33—C34—C35119.26 (17)
C8—C7—B1119.69 (14)C34—C35—C36120.18 (17)
C7—C8—C9122.56 (16)C31—C36—C35122.76 (16)
C8—C9—C10120.35 (17)C21—C20—H20119.00
C9—C10—C11118.95 (17)C19—C20—H20119.00
C10—C11—C12120.33 (18)C22—C21—H21120.00
C7—C12—C11122.19 (16)C20—C21—H21120.00
C14—C13—C18115.53 (15)C21—C22—H22120.00
C18—C13—B1121.61 (14)C23—C22—H22120.00
C14—C13—B1122.73 (13)C22—C23—H23120.00
C13—C14—C15122.49 (15)C24—C23—H23120.00
C14—C15—C16119.61 (15)C19—C24—H24119.00
C15—C16—C17119.85 (16)C23—C24—H24119.00
C16—C17—C18119.76 (16)C25—C26—H26119.00
C13—C18—C17122.73 (16)C27—C26—H26119.00
C3—C2—H2119.00C26—C27—H27120.00
C1—C2—H2119.00C28—C27—H27120.00
C4—C3—H3120.00C29—C28—H28120.00
C2—C3—H3120.00C27—C28—H28120.00
C3—C4—H4120.00C30—C29—H29120.00
C5—C4—H4120.00C28—C29—H29120.00
C6—C5—H5120.00C25—C30—H30119.00
C4—C5—H5120.00C29—C30—H30119.00
C1—C6—H6119.00C31—C32—H32119.00
C5—C6—H6119.00C33—C32—H32119.00
C9—C8—H8119.00C32—C33—H33120.00
C7—C8—H8119.00C34—C33—H33120.00
C10—C9—H9120.00C33—C34—H34120.00
C8—C9—H9120.00C35—C34—H34120.00
C9—C10—H10121.00C34—C35—H35120.00
C11—C10—H10121.00C36—C35—H35120.00
C12—C11—H11120.00C31—C36—H36119.00
C10—C11—H11120.00C35—C36—H36119.00
C11—C12—H12119.00C1—B1—C7110.78 (13)
C7—C12—H12119.00C1—B1—C13111.52 (13)
C15—C14—H14119.00N1—B1—C7107.88 (12)
C13—C14—H14119.00C7—B1—C13114.01 (13)
C14—C15—H15120.00N1—B1—C1107.78 (12)
C16—C15—H15120.00N1—B1—C13104.43 (12)
C15—C16—H16120.00C19—B2—C31112.50 (13)
C17—C16—H16120.00C25—B2—C31112.72 (13)
C16—C17—H17120.00N2—B2—C19104.57 (12)
C18—C17—H17120.00N2—B2—C25106.94 (12)
C13—C18—H18119.00N2—B2—C31107.01 (12)
C17—C18—H18119.00C19—B2—C25112.44 (13)
C6—C1—C2—C3−0.7 (2)C24—C19—C20—C21−1.5 (2)
B1—C1—C2—C3−178.17 (16)B2—C19—C20—C21174.20 (15)
C2—C1—C6—C50.7 (2)C20—C19—C24—C231.8 (2)
B1—C1—C6—C5178.25 (15)B2—C19—C24—C23−174.01 (15)
C2—C1—B1—N1−12.7 (2)C20—C19—B2—N2−99.66 (17)
C2—C1—B1—C7−130.50 (16)C20—C19—B2—C25144.68 (15)
C2—C1—B1—C13101.37 (18)C20—C19—B2—C3116.1 (2)
C6—C1—B1—N1169.97 (14)C24—C19—B2—N275.84 (17)
C6—C1—B1—C752.16 (19)C24—C19—B2—C25−39.8 (2)
C6—C1—B1—C13−75.97 (18)C24—C19—B2—C31−168.39 (14)
C1—C2—C3—C40.5 (3)C19—C20—C21—C220.1 (3)
C2—C3—C4—C5−0.1 (3)C20—C21—C22—C231.1 (3)
C3—C4—C5—C60.1 (3)C21—C22—C23—C24−0.9 (3)
C4—C5—C6—C1−0.4 (3)C22—C23—C24—C19−0.6 (3)
C12—C7—C8—C9−1.9 (2)C30—C25—C26—C272.7 (2)
B1—C7—C8—C9173.05 (16)B2—C25—C26—C27−175.32 (15)
C8—C7—C12—C110.7 (2)C26—C25—C30—C29−2.1 (2)
B1—C7—C12—C11−173.97 (16)B2—C25—C30—C29175.76 (15)
C8—C7—B1—N1163.23 (14)C26—C25—B2—N2−168.50 (13)
C8—C7—B1—C1−79.02 (18)C26—C25—B2—C19−54.28 (19)
C8—C7—B1—C1347.7 (2)C26—C25—B2—C3174.17 (18)
C12—C7—B1—N1−22.3 (2)C30—C25—B2—N213.7 (2)
C12—C7—B1—C195.47 (18)C30—C25—B2—C19127.94 (16)
C12—C7—B1—C13−137.76 (16)C30—C25—B2—C31−103.61 (18)
C7—C8—C9—C101.5 (3)C25—C26—C27—C28−1.1 (3)
C8—C9—C10—C110.3 (3)C26—C27—C28—C29−1.2 (3)
C9—C10—C11—C12−1.4 (3)C27—C28—C29—C301.7 (3)
C10—C11—C12—C70.9 (3)C28—C29—C30—C250.0 (3)
C18—C13—C14—C151.7 (2)C36—C31—C32—C331.0 (2)
B1—C13—C14—C15−174.18 (15)B2—C31—C32—C33179.04 (16)
C14—C13—C18—C17−1.2 (2)C32—C31—C36—C35−0.9 (2)
B1—C13—C18—C17174.67 (15)B2—C31—C36—C35−179.00 (15)
C14—C13—B1—N195.39 (17)C32—C31—B2—N211.1 (2)
C14—C13—B1—C1−20.7 (2)C32—C31—B2—C19−103.23 (18)
C14—C13—B1—C7−147.12 (15)C32—C31—B2—C25128.36 (16)
C18—C13—B1—N1−80.23 (17)C36—C31—B2—N2−171.04 (14)
C18—C13—B1—C1163.64 (15)C36—C31—B2—C1974.67 (19)
C18—C13—B1—C737.3 (2)C36—C31—B2—C25−53.8 (2)
C13—C14—C15—C16−0.5 (3)C31—C32—C33—C34−0.3 (3)
C14—C15—C16—C17−1.2 (3)C32—C33—C34—C35−0.7 (3)
C15—C16—C17—C181.7 (3)C33—C34—C35—C360.8 (3)
C16—C17—C18—C13−0.4 (3)C34—C35—C36—C310.0 (3)
Cg1, Cg2, Cg3, Cg4 and Cg5 are the centroids of the [please define], [please define], [please define], [please define] and [please define] rings, respectively.
D—H···AD—HH···AD···AD—H···A
N1—H41···Cg1i0.912.573.314 (3)140
N1—H42···Cg2i0.913.354.225 (4)162
N1—H43···Cg3iii0.912.703.553 (3)157
N2—H44···Cg4vi0.912.573.314 (3)161
N2—H45···Cg5ii0.912.733.597 (4)160
N2—H46···Cg6ii0.912.723.622 (3)171
C4—H4···Cg5iv0.952.603.510 (3)160
C8—H8···Cg40.953.013.844 (3)152
C22—H22···Cg30.952.743.544 (3)143
Table 1

Hydrogen-bond geometry (Å, °)

Cg1, Cg2, Cg3, Cg4 and Cg5 are the centroids of the C1–C6, C7–C12, C13–C18, C19–C24, C25–C30 and C31–C36 rings, respectively.

D—H⋯AD—HH⋯AD⋯AD—H⋯A
N1—H41⋯Cg1i0.912.573.314 (3)140
N1—H42⋯Cg2i0.913.354.225 (4)162
N1—H43⋯Cg3ii0.912.703.553 (3)157
N2—H44⋯Cg4iii0.912.573.314 (3)161
N2—H45⋯Cg5iv0.912.733.597 (4)160
N2—H46⋯Cg6iv0.912.723.622 (3)171
C4—H4⋯Cg5v0.952.603.510 (3)160
C8—H8⋯Cg40.953.013.844 (3)152
C22—H22⋯Cg30.952.743.544 (3)143

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

  6 in total

1.  A short history of SHELX.

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

2.  An empirical correction for absorption anisotropy.

Authors:  R H Blessing
Journal:  Acta Crystallogr A       Date:  1995-01-01       Impact factor: 2.290

3.  Borane-ammonia complexes stabilized by hydrogen bonding.

Authors:  Chambers C Hughes; Dirk Scharn; Johann Mulzer; Dirk Trauner
Journal:  Org Lett       Date:  2002-11-14       Impact factor: 6.005

4.  Intra- and intermolecular N-H...F-C hydrogen-bonding interactions in amine adducts of tris(pentafluorophenyl)borane and -alane.

Authors:  Andrew J Mountford; Simon J Lancaster; Simon J Coles; Peter N Horton; David L Hughes; Michael B Hursthouse; Mark E Light
Journal:  Inorg Chem       Date:  2005-08-08       Impact factor: 5.165

5.  The synthesis, molecular structure and supramolecular architecture of complexes between the ammonia adduct of tris(pentafluorophenyl)boron and a series of mono and polydentate hydrogen-bond acceptors.

Authors:  Anna-Marie Fuller; Andrew J Mountford; Simon J Coles; Peter N Horton; David L Hughes; Michael B Hursthouse; Louise Male; Simon J Lancaster
Journal:  Dalton Trans       Date:  2008-09-30       Impact factor: 4.390

6.  Structure validation in chemical crystallography.

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

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