Crystallography Open Database

Information card for entry 4106590

Preview

Coordinates	4106590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H44 B F10 P
Calculated formula	C36 H44 B F10 P
SMILES	[P+](C1CCC[B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)C1)(C(C)(C)C)(C(C)(C)C)C(C)(C)C.c1(ccccc1)C
Title of publication	Olefin-Borane "van der Waals Complexes": Intermediates in Frustrated Lewis Pair Addition Reactions
Authors of publication	Xiaoxi Zhao; Douglas W. Stephan
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12448 - 12450
a	13.0483 ± 0.0016 Å
b	15.951 ± 0.002 Å
c	17.5001 ± 0.0019 Å
α	90°
β	110.878 ± 0.005°
γ	90°
Cell volume	3403.2 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1193
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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