Crystallography Open Database

Information card for entry 4106588

Preview

Structure parameters

Formula	C29 H36 B F10 P
Calculated formula	C29 H36 B F10 P
SMILES	[B]1(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)C[C@@H]([C@@H]([P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C)C1)C.[B]1(c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)C[C@H]([C@H]([P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C)C1)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	9.0205 ± 0.0006 Å
b	19.6632 ± 0.0014 Å
c	16.1365 ± 0.0012 Å
α	90°
β	92.825 ± 0.004°
γ	90°
Cell volume	2858.7 ± 0.4 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	0.124
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1521
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106588.cif
178811	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/65.	4106588.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4106588.cif
53390	2012-04-19	cif/ Adding structures of 4106588 via cif-deposit CGI script.	4106588.cif