Information card for entry 4317190

Structure parameters

• Formula: C72 H114 Fe8 O2 P4 S8 Si2
• Calculated formula: C72 H114 Fe8 O2 P4 S8 Si2
• Title of publication: Stabilization of 3:1 Site-Differentiated Cubane-Type Clusters in the [Fe4S4]1+ Core Oxidation State by Tertiary Phosphine Ligation: Synthesis, Core Structural Diversity, and S= 1/2 Ground States
• Authors of publication: Liang Deng; Amit Majumdar; Wayne Lo; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 11118 - 11126
• a: 11.2573 ± 0.0014 Å
• b: 28.095 ± 0.004 Å
• c: 14.5028 ± 0.0018 Å
• α: 90°
• β: 106.781 ± 0.002°
• γ: 90°
• Cell volume: 4391.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0865
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 0.758
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No