Information card for entry 4317607

Structure parameters

• Formula: C39 H54 Fe3 N8 O3 S8 V
• Calculated formula: C39 H54 Fe3 N8 O3 S8 V
• SMILES: [Fe]12([S]3[Fe]4([S]5[Fe]([S]1[V]1356[n]3n(ccc3)C(S(=O)(=O)[O-])(n3[n]1ccc3)n1[n]6ccc1)([S]24)Sc1ccc(cc1)C)Sc1ccc(cc1)C)Sc1ccc(cc1)C.[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: 10.6568 ± 0.0008 Å
• b: 16.3387 ± 0.0012 Å
• c: 17.3981 ± 0.0013 Å
• α: 74.191 ± 0.001°
• β: 72.266 ± 0.001°
• γ: 88.073 ± 0.002°
• Cell volume: 2772.2 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1137
• Residual factor for significantly intense reflections: 0.0914
• Weighted residual factors for significantly intense reflections: 0.213
• Weighted residual factors for all reflections included in the refinement: 0.2205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No