Crystallography Open Database

Information card for entry 4105780

Preview

Coordinates	4105780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H44 P4 S W
Calculated formula	C20 H44 P4 S W
SMILES	[WH]12(Sc3c([CH]2=[CH2]1)cccc3)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C
Title of publication	Carbon-Sulfur Bond Cleavage and Hydrodesulfurization of Thiophenes by Tungsten
Authors of publication	Aaron Sattler; Gerard Parkin
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	3748 - 3751
a	18.507 ± 0.002 Å
b	15.22 ± 0.002 Å
c	19.118 ± 0.003 Å
α	90°
β	98.724 ± 0.002°
γ	90°
Cell volume	5322.8 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
178803 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/57.	4105780.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105780.cif
52550	2012-04-12	../uploads/cif-deposit/cod/cif Adding structures of 4105780 via cif-deposit CGI script.	4105780.cif