Crystallography Open Database

Information card for entry 1512862

Preview

Structure parameters

Formula	C14 H8 Fe N6 S6
Calculated formula	C14 H8 Fe N6 S6
SMILES	c1[n]2c(cs1)c1csc[n]1[Fe]12([n]2cscc2c2csc[n]12)(N=C=S)N=C=S
Title of publication	Bis(isothiocyanato)iron(II) complexes with bithiazole ligands: Structure and magnetic studies
Authors of publication	Anita Abedi; Vahid Amani; Roman Boca; Lubor Dlhan; Hamid Reza Khavasi; Nasser Safari
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	395
Pages of publication	58 - 66
a	14.831 ± 0.0013 Å
b	15.8627 ± 0.0014 Å
c	16.9169 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3979.9 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.1621
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1437
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1512862.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1512862.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512862.cif
91009	2013-11-22	cif/ Adding structures of 1512862 via cif-deposit CGI script.	1512862.cif