Information card for entry 4317185

Structure parameters

• Formula: C34 H70 Fe4 O P3 S5
• Calculated formula: C34 H70 Fe4 O P3 S5
• SMILES: [Fe]12345([Fe]6789([Fe]%10%111([Fe]26([S]8%10)([S]49)([S]5%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)Sc1ccc(OC)cc1
• 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: 19.3706 ± 0.0007 Å
• b: 11.2553 ± 0.0004 Å
• c: 21.7355 ± 0.0008 Å
• α: 90°
• β: 110.238 ± 0.001°
• γ: 90°
• Cell volume: 4446.3 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No