Information card for entry 4117880

Structure parameters

• Common name: car02b
• Chemical name: car02b
• Formula: C568 H912 Fe16 N104 O8 S16
• Calculated formula: C568 H912 Fe16 N104 O8 S16
• 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: 27.303 ± 0.009 Å
• b: 34.268 ± 0.009 Å
• c: 18.17 ± 0.005 Å
• α: 90°
• β: 98.32 ± 0.015°
• γ: 90°
• Cell volume: 16821 ± 8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No