Crystallography Open Database

Information card for entry 7053950

Preview

Coordinates	7053950.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(3-nitrophenol-2-yl)tetranitrosyl diiron
Formula	C12 H8 Fe2 N6 O8 S2
Calculated formula	C12 H8 Fe2 N6 O8 S2
SMILES	c1(cc(ccc1)N(=O)=O)[S]1[Fe]2(N=O)(N=O)[S](c3cc(ccc3)N(=O)=O)[Fe]12(N=O)N=O
Title of publication	Influence of aromatic ligand on the redox activity of neutral binuclear tetranitrosyl iron complexes [Fe2(μ-SR)2(NO)4]: experiments and quantum-chemical modeling
Authors of publication	Sanina, N. A.; Krivenko, A. G.; Manzhos, R. A.; Emel'yanova, N. S.; Kozub, G. I.; Korchagin, D. V.; Shilov, G. V.; Kondrat'eva, T. A.; Ovanesyan, N. S.; Aldoshin, S. M.
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	1
Pages of publication	292
a	6.6056 ± 0.0007 Å
b	8.1991 ± 0.001 Å
c	9.6416 ± 0.0012 Å
α	75.649 ± 0.012°
β	71.705 ± 0.008°
γ	78.569 ± 0.01°
Cell volume	476.19 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0485
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	0.9
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180093 (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 7/05/39.	7053950.cif
105647	2014-03-12	cif/ Adding structures of 7053950 via cif-deposit CGI script.	7053950.cif