Information card for entry 4317602

Structure parameters

• Formula: C31 H61 B Fe3 Mo N7 S7
• Calculated formula: C31 H61 B Fe3 Mo N7 S7
• SMILES: [Mo]1234567([Fe]89%10%11([Fe]%12%131([Fe]28([S]4%10)([S]%11%12)([S]5%13)SCC)([S]39)SCC)SCC)[n]1n(ccc1)[BH](n1[n]7ccc1)n1[n]6ccc1.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 11.2756 ± 0.0015 Å
• b: 23.221 ± 0.003 Å
• c: 36.14 ± 0.005 Å
• α: 90°
• β: 95.001 ± 0.003°
• γ: 90°
• Cell volume: 9427 ± 2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No