Information card for entry 4326773

Structure parameters

• Formula: C40 H77 Cl5 Fe5 Mo2 N8 S8
• Calculated formula: C40 H77 Cl5 Fe5 Mo2 N8 S8
• SMILES: [Mo]1234567([Fe]89%10%11([Fe]%12%131([Fe]28(Cl)([S]4%12)([S]5%10)[S]%11%13)(Cl)[S]39)Cl)[N]1(C[N]7(C[N]6(C1)C(C)(C)C)C(C)(C)C)C(C)(C)C.[Mo]123456([Fe]78([Fe]1(Cl)([S]37)(S4)[S]8c1ccccc1)(Cl)S2)[N]1(C[N]6(C[N]5(C1)C(C)(C)C)C(C)(C)C)C(C)(C)C.N#CC.N#CC
• Title of publication: Specific Incorporation of Chalcogenide Bridge Atoms in Molybdenum/Tungsten-Iron-Sulfur Single Cubane Clusters
• Authors of publication: Amit Majumdar; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 11242 - 11251
• a: 9.829 ± 0.003 Å
• b: 19.873 ± 0.006 Å
• c: 16.963 ± 0.005 Å
• α: 90°
• β: 90.663 ± 0.004°
• γ: 90°
• Cell volume: 3313.2 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1406
• Residual factor for significantly intense reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.2261
• Weighted residual factors for all reflections included in the refinement: 0.2492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No