Crystallography Open Database

Information card for entry 4121275

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Structure parameters

Formula	C33 H26 B F10 O P
Calculated formula	C33 H26 B F10 O P
SMILES	[P+]1(CC[B](C1=O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Carbonylation Reactions of Intramolecular Vicinal Frustrated Phosphane/Borane Lewis Pairs
Authors of publication	Muhammad Sajid; Arunlibertsen Lawzer; Weishi Dong; Christoph Rosorius; Wolfram Sander; Birgitta Schirmer; Stefan Grimme; Constantin G. Daniliuc; Gerald Kehr; Gerhard Erker
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18567 - 18574
a	22.319 ± 0.0007 Å
b	14.9283 ± 0.0005 Å
c	20.15 ± 0.001 Å
α	90°
β	115.062 ± 0.005°
γ	90°
Cell volume	6081.6 ± 0.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121275.cif
179014	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/12.	4121275.cif
107465	2014-03-19	cif/ Adding structures of 4121275 via cif-deposit CGI script.	4121275.cif