Information card for entry 4325524

Structure parameters

• Formula: C21 H40 B Cl Fe3 Mo N6 P2 S4
• Calculated formula: C21 H40 B Cl Fe3 Mo N6 P2 S4
• SMILES: [Mo]1234567([Fe]89%10%11([Fe]%12%131([Fe]28(Cl)([S]%10%12)([S]4%11)[S]5%13)([S]39)[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: 14.76 ± 0.003 Å
• b: 12.367 ± 0.003 Å
• c: 19.127 ± 0.004 Å
• α: 90°
• β: 106.32 ± 0.004°
• γ: 90°
• Cell volume: 3350.7 ± 1.3 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: 0.0959
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No