Crystallography Open Database

Information card for entry 4325012

Preview

Coordinates	4325012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H45 Cu O2 P2 S3 W
Calculated formula	C54 H45 Cu O2 P2 S3 W
SMILES	c1(ccccc1)S[Cu]12[W](=O)(=O)(S1)S2.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
Title of publication	Dangling Thiyl Radical: Stabilized in [PPh4]2[(bdt)WVI(O)(μ-S)2CuI(SC6H4S.)]
Authors of publication	Moumita Bose; Golam Moula; Ameerunisha Begum; Sabyasachi Sarkar
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	3852 - 3854
a	9.864 ± 0.005 Å
b	18.786 ± 0.005 Å
c	25.7 ± 0.005 Å
α	90 ± 0.005°
β	91.07 ± 0.005°
γ	90 ± 0.005°
Cell volume	4762 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0832
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1581
Weighted residual factors for all reflections included in the refinement	0.1773
Goodness-of-fit parameter for all reflections included in the refinement	1.337
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
179353 (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 4/32/50.	4325012.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325012.cif
43463	2012-03-14	../uploads/cif-deposit/cod/cif Adding structures of 4325012 via cif-deposit CGI script.	4325012.cif