Information card for entry 4307158

Structure parameters

• Formula: C44 H82 B Fe3 Mo N11 S4
• Calculated formula: C44 H76 B Fe3 Mo N11 S4
• SMILES: [Mo]1234567([Fe]89%10%11([Fe]%12%131([Fe]28([S]4%12)([S]5%10)(C#N)[S]%11%13)([S]39)C#N)C#N)[n]1n(ccc1)[BH](n1[n]6ccc1)n1[n]7ccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Stabilization of Reduced Molybdenum-Iron-Sulfur Single- and Double-Cubane Clusters by Cyanide Ligation
• Authors of publication: Russell P. Pesavento; Curtis P. Berlinguette; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 510 - 516
• a: 11.1891 ± 0.0015 Å
• b: 40.21 ± 0.005 Å
• c: 12.596 ± 0.003 Å
• α: 90°
• β: 97.934 ± 0.008°
• γ: 90°
• Cell volume: 5612.9 ± 1.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• 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: 0.0682
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No