Information card for entry 4305821

Structure parameters

• Formula: C42 H51 B Cl2 F4 Fe2 O3 P3 S2
• Calculated formula: C42 H51 B Cl2 F4 Fe2 O3 P3 S2
• Title of publication: Redox and Structural Properties of Mixed-Valence Models for the Active Site of the [FeFe]-Hydrogenase: Progress and Challenges
• Authors of publication: Aaron K. Justice; Luca De Gioia; Mark J. Nilges; Thomas B. Rauchfuss; Scott R. Wilson; Giuseppe Zampella
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7405 - 7414
• a: 9.2644 ± 0.0007 Å
• b: 16.1182 ± 0.0012 Å
• c: 16.1141 ± 0.0012 Å
• α: 90°
• β: 105.462 ± 0.002°
• γ: 90°
• Cell volume: 2319.2 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 9
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No