Information card for entry 4317606

Structure parameters

• Formula: C24 H48 Fe3 N8 O3 S8 V
• Calculated formula: C24 H48 Fe3 N8 O3 S8 V
• SMILES: [V]1234([S]5[Fe]6([S]7[Fe]([S]1[Fe]57SCC)([S]26)SCC)SCC)[n]1n(ccc1)C(S(=O)(=O)[O-])(n1[n]3ccc1)n1[n]4ccc1.[N+](C)(C)(C)C.[N+](C)(C)(C)C
• Title of publication: Heterometal Cubane-Type MFe3S4 Clusters (M = Mo, V) Trigonally Symmetrized with Hydrotris(pyrazolyl)borate(1-) and Tris(pyrazolyl)methanesulfonate(1-) Capping Ligands
• Authors of publication: Dmitry V. Fomitchev; Craig C. McLauchlan; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 958 - 966
• a: 19.5532 ± 0.0008 Å
• b: 20.4057 ± 0.0008 Å
• c: 10.2203 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4077.9 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No