Information card for entry 4322866

Structure parameters

• Formula: C24 H56 Cl4 Fe4 N2 S4
• Calculated formula: C24 H56 Cl4 Fe4 N2 S4
• SMILES: [Fe]12345([Fe]6789([Fe]%10%111([Fe]26([S]48)([S]9%10)([S]5%11)Cl)([S]37)Cl)Cl)Cl.[N+](CCC)(CCC)(CCC)CCC.[N+](CCC)(CCC)(CCC)CCC
• Title of publication: Terminal Ligand Assignments Based on Trends in Metal-Ligand Bond Lengths of Cubane-Type [Fe4S4]2+,+ Clusters
• Authors of publication: B. M. Segal; H. R. Hoveyda; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 3440 - 3443
• a: 26.201 ± 0.001 Å
• b: 11.4999 ± 0.0005 Å
• c: 28.09 ± 0.001 Å
• α: 90°
• β: 110.735 ± 0.001°
• γ: 90°
• Cell volume: 7915.6 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0945
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections: 0.1172
• Weighted residual factors for significantly intense reflections: 0.1033
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No