Information card for entry 7053950

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 ų
• 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 Fobs: No