Crystallography Open Database

Information card for entry 4124820

Preview

Coordinates	4124820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22.5 H22 Co F4 P
Calculated formula	C22.5 H22 Co F4 P
SMILES	[Co]1234([P](c5ccccc5)(c5ccccc5)C)(F)([cH]5[cH]4[cH]3[cH]2[cH]15)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	8.9559 ± 0.001 Å
b	14.4617 ± 0.0017 Å
c	17.157 ± 0.002 Å
α	108.817 ± 0.002°
β	92.449 ± 0.002°
γ	103.213 ± 0.002°
Cell volume	2031.3 ± 0.4 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	0.1091
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4124820.cif
173454	2016-01-05	cif/ Adding structures of 4124820 via cif-deposit CGI script.	4124820.cif