Crystallography Open Database

Information card for entry 4320215

4320214 << 4320215 >> 4320216

Preview

Coordinates	4320215.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H42 N S6 W
Calculated formula	C28 H42 N S6 W
SMILES	[W]12(SC(=C(S1)C)C)(SC(=C(S2)C)C)(Sc1ccccc1)Sc1ccccc1.C(C)[N+](CC)(CC)CC
Title of publication	Substitution and Oxidation Reactions of Bis(dithiolene)tungsten Complexes of Potential Relevance to Enzyme Sites
Authors of publication	Kie-Moon Sung; R. H. Holm
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	4518 - 4525
a	13.2822 ± 0.0005 Å
b	20.1469 ± 0.0007 Å
c	23.9424 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	6406.9 ± 0.4 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
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	0.104
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
179305 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/02.	4320215.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320215.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320215.cif
17114	2011-04-01	../uploads/cif-deposit/cod/cif Adding structures of 4320215 via cif-deposit CGI script.	4320215.cif