Information card for entry 4326776

Structure parameters

• Formula: C37 H54 Fe3 N5 S7 W
• Calculated formula: C37 H54 Fe3 N5 S7 W
• SMILES: [W]1234567([Fe]89%10%11([Fe]%12%131([Fe]28([S]9%12)([S]3%13)(Sc1ccccc1)[S]4%10)([S]5%11)Sc1ccccc1)Sc1ccccc1)[N]1(C[N]7(C(C)(C)C)C[N]6(C(C)(C)C)C1)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: 13.1609 ± 0.0017 Å
• b: 20.997 ± 0.003 Å
• c: 16.036 ± 0.002 Å
• α: 90°
• β: 96.772 ± 0.002°
• γ: 90°
• Cell volume: 4400.5 ± 1 ų
• Cell temperature: 100 ± 2 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: 0.0347
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No