Information card for entry 4322865

Structure parameters

• Formula: C32 H84 Cl Fe4 N4 S8
• Calculated formula: C32 H84 Cl Fe4 N4 S8
• SMILES: C(C)[N+](CC)(CC)CC.[S]12[Fe]3456(S)[S]7[Fe]8914([S]1[Fe]4258([S]3[Fe]67914S)S)S.[Cl-].C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC
• 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: 12.4914 ± 0.0004 Å
• b: 12.4914 ± 0.0004 Å
• c: 16.2283 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2532.18 ± 0.17 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.1146
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.0784
• Goodness-of-fit parameter for all reflections: 1.064
• Goodness-of-fit parameter for significantly intense reflections: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No