Crystallography Open Database

Information card for entry 1515176

Preview

Coordinates	1515176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35.5 B Cl D F25 O
Calculated formula	C35 B F25 O
SMILES	[B]1(C#[O])(C(=C(C(=C1c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
Title of publication	Reaction of pentaarylboroles with carbon monoxide: an isolable organoboron carbonyl complex
Authors of publication	Fukazawa, Aiko; Dutton, Jason L.; Fan, Cheng; Mercier, Lauren G.; Houghton, Adrian Y.; Wu, Qiao; Piers, Warren E.; Parvez, Masood
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	6
Pages of publication	1814
a	28.351 ± 0.0012 Å
b	13.1576 ± 0.0006 Å
c	19.608 ± 0.0007 Å
α	90°
β	112.633 ± 0.002°
γ	90°
Cell volume	6751.1 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.056
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515176.cif
110892	2014-04-20	cif/ Adding structures of 1515176, 1515177 via cif-deposit CGI script.	1515176.cif