Crystallography Open Database

Information card for entry 1512863

Preview

Coordinates	1512863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Fe N6 S6
Calculated formula	C18 H16 Fe N6 S6
SMILES	[Fe]12([n]3c(scc3c3[n]1c(sc3)C)C)(N=C=S)([n]1c(scc1c1[n]2c(sc1)C)C)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	11.1173 ± 0.001 Å
b	14.5443 ± 0.0011 Å
c	15.5205 ± 0.0011 Å
α	90°
β	99.858 ± 0.006°
γ	90°
Cell volume	2472.5 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1249
Residual factor for significantly intense reflections	0.0919
Weighted residual factors for significantly intense reflections	0.2679
Weighted residual factors for all reflections included in the refinement	0.2917
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1512863.html