Crystallography Open Database

Information card for entry 4331674

Preview

Coordinates	4331674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H28 N2 Ni O5 S2 W
Calculated formula	C19 H28 N2 Ni O5 S2 W
SMILES	[W]([S]1[Ni]23SC(C[N]43CCC[N]2(CC1(C)C)CCC4)(C)C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	A Kinetic Study of the Ring-Opening Process in Tungsten Carbonyl Complexes Containing Hemilabile Metallodithiolate Ligands
Authors of publication	Phelps, Andrea L.; Rampersad, Marilyn V.; Fitch, Shawn B.; Darensbourg, Marcetta Y.; Darensbourg, Donald J.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	1
Pages of publication	119 - 126
a	8.436 ± 0.003 Å
b	13.053 ± 0.005 Å
c	20.888 ± 0.008 Å
α	90°
β	94.846 ± 0.006°
γ	90°
Cell volume	2291.9 ± 1.5 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	0.0462
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.16
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
179419 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/16.	4331674.cif
97794	2014-01-29	cif/ Adding structures of 4331674 via cif-deposit CGI script.	4331674.cif