Information card for entry 4317180

Structure parameters

• Formula: C33 H68 Fe4 P3 S5
• Calculated formula: C33 H68 Fe4 P3 S5
• SMILES: [Fe]12345([Fe]6789([Fe]%10%111([Fe]26([S]3%10)([S]7%11)([S]48)[P](C(C)C)(C(C)C)C(C)C)(Sc1ccccc1)[S]59)[P](C(C)C)(C(C)C)C(C)C)[P](C(C)C)(C(C)C)C(C)C
• 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: 16.426 ± 0.003 Å
• b: 13.714 ± 0.003 Å
• c: 19.96 ± 0.004 Å
• α: 90°
• β: 100.182 ± 0.005°
• γ: 90°
• Cell volume: 4425.5 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0804
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No