Information card for entry 4312863

Structure parameters

• Chemical name: tetrakis(μ3-sulfido)tris(tricyclohexylphosphine)benzenethiolato- tetra-iron
• Formula: C60 H104 Fe4 P3 S5
• Calculated formula: C60 H104 Fe4 P3 S5
• SMILES: [Fe]12345([Fe]6789([Fe]%10%111([Fe]26([S]37)([S]9%10)([S]5%11)Sc1ccccc1)([S]48)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1
• Title of publication: Synthesis and Reactions of Cubane-Type Iron-Sulfur-Phosphine Clusters, Including Soluble Clusters of Nuclearities 8 and 16
• Authors of publication: Hong-Cai Zhou; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 11 - 21
• a: 21.6483 ± 0.0012 Å
• b: 15.6065 ± 0.0008 Å
• c: 19.4379 ± 0.001 Å
• α: 90°
• β: 91.015 ± 0.001°
• γ: 90°
• Cell volume: 6566.1 ± 0.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No