Crystallography Open Database

Information card for entry 4111353

Preview

Coordinates	4111353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H18 F6 O6 P2 S2
Calculated formula	C8 H18 F6 O6 P2 S2
SMILES	FC(S(=O)(=O)[O-])(F)F.[P+](C)(C)(C)[P+](C)(C)C.FC(F)(F)S(=O)(=O)[O-]
Title of publication	Prototypical Phosphorus Analogues of Ethane: General and Versatile Synthetic Approaches to Hexaalkylated P-P Diphosphonium Cations
Authors of publication	Jan J. Weigand; Susanne D. Riegel; Neil Burford; Andreas Decken
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7969 - 7976
a	9.228 ± 0.003 Å
b	9.228 ± 0.003 Å
c	17.826 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	1314.6 ± 0.7 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	166
Hermann-Mauguin space group symbol	R -3 m :H
Hall space group symbol	-R 3 2"
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.381
Diffraction radiation probe	x-ray
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
178884 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/13.	4111353.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111353.cif
60878	2012-06-18	cif/ Adding structures of 4111353 via cif-deposit CGI script.	4111353.cif