Information card for entry 4325525

Structure parameters

• Formula: C21 H40 B Br Fe3 Mo N6 P2 S4
• Calculated formula: C21 H40 B Br Fe3 Mo N6 P2 S4
• SMILES: [Mo]1234567([Fe]89%10%11([Fe]%12%131([Fe]28(Br)([S]3%12)([S]49)[S]%11%13)([S]5%10)[P](CC)(CC)CC)[P](CC)(CC)CC)[n]1n(ccc1)[BH](n1[n]6ccc1)n1[n]7ccc1
• Title of publication: The [MoFe3S4]2+ Oxidation State: Synthesis, Substitution Reactions, and Structures of Phosphine-Ligated Cubane-Type Clusters with the S = 2 Ground State
• Authors of publication: Bin Xi; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 6280 - 6288
• a: 14.585 ± 0.006 Å
• b: 12.409 ± 0.005 Å
• c: 18.896 ± 0.008 Å
• α: 90°
• β: 105.5 ± 0.02°
• γ: 90°
• Cell volume: 3296 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0726
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No