Crystallography Open Database

Information card for entry 4124818

Preview

Coordinates	4124818.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Co F6 N0 P
Calculated formula	C20 H18 Co F6 P
SMILES	[Co]1234([P](c5ccccc5)(c5ccccc5)C)(F)([cH]5[cH]1[cH]2[cH]3[cH]45)C(F)(F)C(F)(F)F
Title of publication	Perfluoroalkyl Cobalt(III) Fluoride and Bis(perfluoroalkyl) Complexes: Catalytic Fluorination and Selective Difluorocarbene Formation.
Authors of publication	Leclerc, Matthew C.; Bayne, Julia M.; Lee, Graham M.; Gorelsky, Serge I.; Vasiliu, Monica; Korobkov, Ilia; Harrison, Daniel J.; Dixon, David A.; Baker, R. Tom
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	51
Pages of publication	16064 - 16073
a	10.7808 ± 0.0003 Å
b	10.7808 ± 0.0003 Å
c	16.1975 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1882.56 ± 0.09 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0194
Residual factor for significantly intense reflections	0.0186
Weighted residual factors for significantly intense reflections	0.0454
Weighted residual factors for all reflections included in the refinement	0.0456
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
173452 (current)	2016-01-05	cif/ Adding structures of 4124818 via cif-deposit CGI script.	4124818.cif