Information card for entry 4121443

Structure parameters

• Formula: C60 H89 Fe2 N8 O S4
• Calculated formula: C60 H89 Fe2 N8 O S4
• Title of publication: Fast Proton-Coupled Electron Transfer Observed for a High-Fidelity Structural and Functional [2Fe-2S] Rieske Model.
• Authors of publication: Albers, Antonia; Demeshko, Serhiy; Dechert, Sebastian; Saouma, Caroline T.; Mayer, James M.; Meyer, Franc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 10
• Pages of publication: 3946 - 3954
• a: 9.9126 ± 0.0004 Å
• b: 41.2369 ± 0.0014 Å
• c: 15.839 ± 0.0007 Å
• α: 90°
• β: 108.107 ± 0.003°
• γ: 90°
• Cell volume: 6153.8 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.1146
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No