Crystallography Open Database

Information card for entry 4124823

Preview

Coordinates	4124823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 Co F6 P
Calculated formula	C27 H26 Co F6 P
SMILES	[Co]1234([P](c5ccccc5)(c5ccccc5)C)([cH]5[cH]4[cH]3[cH]2[cH]15)(C(F)(F)F)C(F)(F)F.c1(ccccc1)C
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	9.0221 ± 0.0006 Å
b	10.5657 ± 0.0006 Å
c	13.7403 ± 0.0009 Å
α	74.82 ± 0.003°
β	77.45 ± 0.003°
γ	79.209 ± 0.003°
Cell volume	1222.02 ± 0.14 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
173457 (current)	2016-01-05	cif/ Adding structures of 4124823 via cif-deposit CGI script.	4124823.cif