Information card for entry 4326772

Structure parameters

• Formula: C37 H54 Fe3 Mo N5 S7
• Calculated formula: C37 H54 Fe3 Mo N5 S7
• SMILES: [Mo]1234567([Fe]89%10%11([Fe]%12%131([Fe]28([S]9%12)([S]4%11)([S]5%13)Sc1ccccc1)([S]3%10)Sc1ccccc1)Sc1ccccc1)[N]1(C[N]6(C[N]7(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: 13.137 ± 0.003 Å
• b: 20.952 ± 0.005 Å
• c: 16.063 ± 0.004 Å
• α: 90°
• β: 96.336 ± 0.004°
• γ: 90°
• Cell volume: 4394.3 ± 1.8 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.1177
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No