Information card for entry 4326771

Structure parameters

• Formula: C31 H67 Fe3 Mo N6 Na O S6 Se
• Calculated formula: C31 H67 Fe3 Mo N6 Na O S6 Se
• SMILES: C1[N]2(C[N]3(C[N]1(C(C)(C)C)[Mo]1423[S]2[Fe]3([S]4[Fe]45[S]1[Fe]2(SCC)[Se]35[Na]([N]#CC)([N]#CC)([N]#CC)[S]4CC)SCC)C(C)(C)C)C(C)(C)C.CCOCC
• 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: 13.1604 ± 0.0018 Å
• b: 19 ± 0.003 Å
• c: 19.816 ± 0.003 Å
• α: 90°
• β: 93.553 ± 0.002°
• γ: 90°
• Cell volume: 4945.4 ± 1.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 9
• 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: 0.1183
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1927
• Weighted residual factors for all reflections included in the refinement: 0.218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No