Crystallography Open Database

Information card for entry 7052726

Preview

Coordinates	7052726.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H8 N2 S2
Calculated formula	C8 H8 N2 S2
SMILES	S=C(N)c1cccc(C(=S)N)c1
Title of publication	Antiferromagnetic ordering in cobalt(ii) and nickel(ii) 1D coordination polymers with the dithioamide of 1,3-benzenedicarboxylic acid
Authors of publication	Lytvynenko, Anton S.; Kolotilov, Sergey V.; Cador, Olivier; Golhen, Stéphane; Ouahab, Lahcène; Pavlishchuk, Vitaly V.
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	10
Pages of publication	2179
a	4.2779 ± 0.0001 Å
b	14.0489 ± 0.0006 Å
c	14.9941 ± 0.0007 Å
α	90°
β	95.425 ± 0.003°
γ	90°
Cell volume	897.11 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1207
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1488
Weighted residual factors for all reflections included in the refinement	0.1849
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180081 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/27.	7052726.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052726.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052726.cif
28138	2011-10-13	../uploads/cif-deposit/cod/cif Adding structures of 7052723, 7052724, 7052725, 7052726 via cif-deposit CGI script.	7052726.cif