Information card for entry 4117879

Structure parameters

• Common name: car01
• Chemical name: car01
• Formula: C63 H96 Fe2 N10 S2
• Calculated formula: C63 H96 Fe2 N10 S2
• Title of publication: Protonation and Concerted Proton-Electron Transfer Reactivity of a Bis-Benzimidazolate Ligated [2Fe-2S] Model for Rieske Clusters
• Authors of publication: Caroline T. Saouma; Werner Kaminsky; James M. Mayer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 7293 - 7296
• a: 10.3343 ± 0.0005 Å
• b: 19.1546 ± 0.0009 Å
• c: 16.1851 ± 0.0008 Å
• α: 90°
• β: 107.652 ± 0.003°
• γ: 90°
• Cell volume: 3053 ± 0.3 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: 0.0912
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No