Information card for entry 4317604

Structure parameters

• Formula: C43 H85 B Cl3 Fe3 Mo N9 S4
• Calculated formula: C43 H85 B Cl3 Fe3 Mo N9 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(ccc1)[BH](n1[n]6ccc1)n1[n]7ccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.CC#N
• 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: 13.7182 ± 0.0012 Å
• b: 29.809 ± 0.003 Å
• c: 15.9875 ± 0.0015 Å
• α: 90°
• β: 113.477 ± 0.002°
• γ: 90°
• Cell volume: 5996.5 ± 1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 8
• 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: 0.13
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No