Information card for entry 4317600

Structure parameters

• Formula: C23 H42 B Cl3 Fe3 Mo N7 S4
• Calculated formula: C23 H42 B Cl3 Fe3 Mo N7 S4
• SMILES: [Mo]1234567([Fe]89%10%11([Fe]%12%131([Fe]28([S]4%12)([S]5%10)([S]%11%13)Cl)([S]39)Cl)Cl)[n]1n([BH](n2[n]6c(cc2C)C)n2[n]7c(C)cc2C)c(cc1C)C.[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: 10.11 ± 0.004 Å
• b: 10.387 ± 0.004 Å
• c: 19.019 ± 0.008 Å
• α: 77.92 ± 0.004°
• β: 75.755 ± 0.004°
• γ: 81.442 ± 0.004°
• Cell volume: 1883 ± 1.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No