Information card for entry 4325526

Structure parameters

• Formula: C21 H40 B Fe3 I Mo N6 P2 S4
• Calculated formula: C21 H40 B Fe3 I Mo N6 P2 S4
• SMILES: I[Fe]12345[Mo]6789%10%11([Fe]%12%131([Fe]26([S]4%12)([S]58)([S]9%13)[P](CC)(CC)CC)([S]37)[P](CC)(CC)CC)[n]1n(ccc1)[BH](n1[n]%10ccc1)n1[n]%11ccc1
• 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: 15.2679 ± 0.0013 Å
• b: 16.2173 ± 0.0013 Å
• c: 28.031 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6940.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No