Crystallography Open Database

Information card for entry 4078957

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Structure parameters

Formula	C33 H31 B F15 P
Calculated formula	C33 H31 B F15 P
SMILES	[P+](c1c(F)c(F)c(c(F)c1F)[B](F)(c1c(F)c(F)c(F)c(F)c1F)C(=C(CC)CC)c1c(F)c(F)c(F)c(F)c1F)(C(C)C)(C(C)C)C(C)C
Title of publication	Alkenylborane-Derived Frustrated Lewis Pairs: Metal-Free Catalytic Hydrogenation Reactions of Electron-Deficient Alkenes
Authors of publication	Reddy, J. Sreedhar; Xu, Bao-Hua; Mahdi, Tayseer; Fröhlich, Roland; Kehr, Gerald; Stephan, Douglas W.; Erker, Gerhard
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	15
Pages of publication	5638
a	18.4883 ± 0.001 Å
b	18.5351 ± 0.0011 Å
c	19.2487 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	6596.2 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0766
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1332
Weighted residual factors for all reflections included in the refinement	0.1501
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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