Crystallography Open Database

Information card for entry 4079836

Preview

Coordinates	4079836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H33 Co F3 O3 P3 S
Calculated formula	C12 H33 Co F3 O3 P3 S
SMILES	[Co]([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)(OS(=O)(=O)C(F)(F)F)(C)C
Title of publication	Intermolecular Methyl Group Exchange and Reversible P‒Me Bond Cleavage at Cobalt(III) Dimethyl Halide Species
Authors of publication	Xu, Hongwei; Williard, Paul G.; Bernskoetter, Wesley H.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	3
Pages of publication	798
a	13.909 ± 0.012 Å
b	14.831 ± 0.012 Å
c	21.003 ± 0.018 Å
α	90°
β	90°
γ	90°
Cell volume	4333 ± 6 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
178687 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/98.	4079836.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079836.cif
74080	2013-02-21	cif/ Adding structures of 4079835, 4079836 via cif-deposit CGI script.	4079836.cif