Information card for entry 4317194

Structure parameters

• Formula: C27 H63 Cl Fe4 P3 S4
• Calculated formula: C25.1289 H58.6341 Cl Fe4 P3 S4
• 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: 10.7153 ± 0.0011 Å
• b: 22.869 ± 0.002 Å
• c: 16.6553 ± 0.0017 Å
• α: 90°
• β: 102.72 ± 0.002°
• γ: 90°
• Cell volume: 3981.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0683
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No