Information card for entry 4326780

Structure parameters

• Formula: C40 H94 Fe6 Mo2 N6 Na2 O S14
• Calculated formula: C40 H94 Fe6 Mo2 N6 Na2 O S14
• SMILES: [Mo]1234([S]5[Fe]678([S]9[Fe]%1056([Fe]79([S]18)([S]2%10)[S](C)[Na][S]12[Fe]567([Fe]891([Fe]125([S]7[Mo]25([S]68)([S]91)[N]1(C[N]2(C[N]5(C1)C(C)(C)C)C(C)(C)C)C(C)(C)C)SC)SC)SC)SC)[S]([Na][O](CC)CC)C)[N]1(C[N]3(C[N]4(C1)C(C)(C)C)C(C)(C)C)C(C)(C)C
• 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: 9.8665 ± 0.0014 Å
• b: 20.871 ± 0.003 Å
• c: 17.322 ± 0.002 Å
• α: 90°
• β: 91.349 ± 0.003°
• γ: 90°
• Cell volume: 3566 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0631
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No