Information card for entry 4317186

Structure parameters

• Formula: C35 H70 Fe4 O P3 S5
• Calculated formula: C35 H70 Fe4 O P3 S5
• SMILES: [Fe]12345([Fe]6789([Fe]%10%111([Fe]26([S]48)([S]5%10)([S]9%11)[P](C(C)C)(C(C)C)C(C)C)([S]37)[P](C(C)C)(C(C)C)C(C)C)[P](C(C)C)(C(C)C)C(C)C)SC(=O)Cc1ccccc1
• 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: 11.22 ± 0.002 Å
• b: 13.24 ± 0.002 Å
• c: 17.784 ± 0.003 Å
• α: 98.113 ± 0.003°
• β: 102.382 ± 0.003°
• γ: 114.675 ± 0.002°
• Cell volume: 2264.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No