Information card for entry 4317608

Structure parameters

• Formula: C39 H54 Fe3 N8 O6 S5 V
• Calculated formula: C39 H54 Fe3 N8 O6 S5 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)Oc1ccc(cc1)C)Oc1ccc(cc1)C)Oc1ccc(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: 13.1546 ± 0.0011 Å
• b: 15.6592 ± 0.0013 Å
• c: 24.0043 ± 0.0019 Å
• α: 90°
• β: 99.396 ± 0.002°
• γ: 90°
• Cell volume: 4878.3 ± 0.7 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No