Information card for entry 7000662

Structure parameters

• Formula: C20 H22 Fe2 N8 O6 S2
• Calculated formula: C20 H22 Fe2 N8 O6 S2
• SMILES: C(=O)(C)C.N(=O)[Fe]1(N=O)[n]2c([nH]c3c2cccc3)S[Fe](N=O)(N=O)[n]2c([nH]c3c2cccc3)S1.C(=O)(C)C
• Title of publication: Structure and properties of binuclear nitrosyl iron complex with benzimidazole-2-thiolyl
• Authors of publication: Sanina, Nataliya; Roudneva, Tatyana; Shilov, Gennady; Morgunov, Roman; Ovanesyan, Nikolay; Aldoshin, Sergey
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 10
• Pages of publication: 1703 - 1706
• a: 8.737 ± 0.001 Å
• b: 9.072 ± 0.001 Å
• c: 9.083 ± 0.001 Å
• α: 74.82 ± 0.01°
• β: 73.1 ± 0.01°
• γ: 86.62 ± 0.01°
• Cell volume: 664.7 ± 0.14 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: 0.0315
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No