Information card for entry 4317603

Structure parameters

• Formula: C38 H51 B Fe3 Mo N7 S7
• Calculated formula: C38 H51 B Fe3 Mo N7 S7
• SMILES: [BH]12n3[n]([Mo]45678([Fe]9%10%11%12([Fe]%13%144([Fe]59([S]7%13)([S]8%11)([S]%12%14)Sc4ccc(cc4)C)([S]6%10)Sc4ccc(cc4)C)Sc4ccc(cc4)C)([n]4n1ccc4)[n]1n2ccc1)ccc3.[N+](CC)(CC)(CC)CC
• 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: 12.182 ± 0.003 Å
• b: 13.463 ± 0.003 Å
• c: 29.371 ± 0.007 Å
• α: 90°
• β: 94.187 ± 0.005°
• γ: 90°
• Cell volume: 4804 ± 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: 0.088
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No