Crystallography Open Database

Information card for entry 4312087

4312086 << 4312087 >> 4312088

Preview

Coordinates	4312087.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H19 N3 O2 S2 Zn
Calculated formula	C12 H19 N3 O2 S2 Zn
SMILES	[Zn]1234SC(=O)C(=[N]2CCC[NH]3CCC[N]4=C(C(=O)S1)C)C
Title of publication	Ligand Oxidations in High-Spin Nickel Thiolate Complexes and Zinc Analogues
Authors of publication	Balwant S. Chohan; Steven C. Shoner; Julie A. Kovacs; Michael J. Maroney
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	7726 - 7734
a	13.8465 ± 0.0004 Å
b	7.6453 ± 0.0002 Å
c	15.0165 ± 0.0006 Å
α	90°
β	103.214 ± 0.0011°
γ	90°
Cell volume	1547.57 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
179159 (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 4/31/20.	4312087.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312087.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312087.cif
3592	2010-11-16	../uploads/cif-deposit/cod/cif Adding structures of 4312087 via cif-deposit CGI script.	4312087.cif