Information card for entry 4326713

Structure parameters

• Formula: C48 H76 Fe4 N2 S8
• Calculated formula: C48 H76 Fe4 N2 S8
• Title of publication: Cubane-Type Fe4S4 Clusters with Chiral Thiolate Ligation: Formation by Ligand Substitution, Detection of Intermediates by 1H NMR, and Solid State Structures Including Spontaneous Resolution Upon Crystallization
• Authors of publication: Wayne Lo; Shaw Huang; Shao-Liang Zheng; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 11082 - 11090
• a: 11.5438 ± 0.0006 Å
• b: 22.6639 ± 0.0012 Å
• c: 21.534 ± 0.0012 Å
• α: 90°
• β: 92.943 ± 0.003°
• γ: 90°
• Cell volume: 5626.5 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.141
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.1896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No