Crystallography Open Database

Information card for entry 4314697

Preview

Coordinates	4314697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H40 Cu N5 S2
Calculated formula	C23 H40 Cu N5 S2
SMILES	[Cu]1(SC(=C(S1)C#N)C#N)=C1N(C(C)C)C(C)=C(N1C(C)C)C.[N+](CC)(CC)(CC)CC
Title of publication	Reactions of Monodithiolene Tungsten(VI) Sulfido Complexes with Copper(I) in Relation to the Structure of the Active Site of Carbon Monoxide Dehydrogenase
Authors of publication	Stanislav Groysman; Amit Majumdar; Shao-Liang Zheng; R. H. Holm
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1082 - 1089
a	9.346 ± 0.003 Å
b	18.693 ± 0.006 Å
c	15.338 ± 0.005 Å
α	90°
β	90.982 ± 0.006°
γ	90°
Cell volume	2679.2 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0894
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.1716
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
179224 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/46.	4314697.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314697.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314697.cif
7840	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314697 via cif-deposit CGI script.	4314697.cif