Crystallography Open Database

Information card for entry 4322567

Preview

Coordinates	4322567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 N3 O3 S W
Calculated formula	C20 H13 N3 O3 S W
SMILES	[W]1(Sc2ccccc2)([n]2cccc3c2c2[n]1cccc2cc3)(N=O)(C#[O])C#[O]
Title of publication	Reaction of .NO Thiolate and Thiol Complexes: Elimination of PhSNO from W(phen)(CO)2(SPh)2, CO from W(phen)(CO)2((-S)2Arene), and HNO from W(phen)(CO)3(RSH)
Authors of publication	Kenneth B. Capps; Andreas Bauer; Khalil A. Abboud; Carl D. Hoff
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	6212 - 6217
a	14.2099 ± 0.0007 Å
b	13.8261 ± 0.0007 Å
c	18.9295 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3719 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0227
Residual factor for significantly intense reflections	0.0164
Weighted residual factors for significantly intense reflections	0.0358
Weighted residual factors for all reflections included in the refinement	0.0381
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
179328 (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 4/32/25.	4322567.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322567.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322567.cif
20878	2011-06-14	../uploads/cif-deposit/cod/cif Adding structures of 4322567 via cif-deposit CGI script.	4322567.cif