Information card for entry 4312865

Structure parameters

• Chemical name: bis(μ4-sulfido)hexakis(μ3-sulfido)hexakis(tri-i-propylphosphine)- octa-iron
• Formula: C54 H126 Fe8 P6 S8
• Calculated formula: C53.96 H126 Fe8 P6 S8
• 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: 12.7076 ± 0.0017 Å
• b: 12.9869 ± 0.0017 Å
• c: 13.326 ± 0.0017 Å
• α: 72.603 ± 0.002°
• β: 67.513 ± 0.002°
• γ: 80.848 ± 0.003°
• Cell volume: 1936.6 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No