Information card for entry 4326770

Structure parameters

• Formula: C68 H99 Fe6 Mo2 N7 S12 Se2
• Calculated formula: C68 H99 Fe6 Mo2 N7 S12 Se2
• SMILES: N#CC.[Mo]1234567([Fe]89%10%11([Se]%12[Fe]%1318([Fe]29%12([S]3%10)([S]5%13)Sc1ccccc1)([S]4%11)Sc1ccccc1)Sc1ccccc1)[N]1(C[N]6(C[N]7(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: 12.296 ± 0.003 Å
• b: 18.323 ± 0.004 Å
• c: 19.022 ± 0.004 Å
• α: 81.471 ± 0.003°
• β: 76.904 ± 0.003°
• γ: 78.096 ± 0.003°
• Cell volume: 4061.2 ± 1.6 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.193
• Weighted residual factors for all reflections included in the refinement: 0.2171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No