Crystallography Open Database

Information card for entry 4333733

Preview

Coordinates	4333733.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 Cl2 Fe N5 S2
Calculated formula	C14 H8 Cl2 Fe N5 S2
SMILES	[Fe]12(Cl)(Cl)[n]3ccsc3N=C3N1C(=Nc1scc[n]21)c1c3cccc1
Title of publication	Iron(III) Complexes with Meridional Ligands as Functional Models of Intradiol-Cleaving Catechol Dioxygenases
Authors of publication	Tünde Váradi; József S. Pap; Michel Giorgi; László Párkányi; Tamás Csay; Gábor Speier; József Kaizer
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	1559 - 1569
a	7.4218 ± 0.0002 Å
b	8.266 ± 0.0002 Å
c	16.1637 ± 0.0006 Å
α	75.587 ± 0.001°
β	88.931 ± 0.001°
γ	63.158 ± 0.001°
Cell volume	851.88 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation probe	x-ray
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
179440 (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 4/33/37.	4333733.cif
99537	2014-01-31	cif/ Adding structures of 4333733 via cif-deposit CGI script.	4333733.cif