Information card for entry 4326371

Structure parameters

• Formula: C32 H32 B2 Cl2 F6 Fe Ni O4 P2 S2
• Calculated formula: C32 H32 B2 Cl2 F6 Fe Ni O4 P2 S2
• Title of publication: Active-Site Models for the Nickel-Iron Hydrogenases: Effects of Ligands on Reactivity and Catalytic Properties
• Authors of publication: Maria E. Carroll; Bryan E. Barton; Danielle L. Gray; Amanda E. Mack; Thomas B. Rauchfuss
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9554 - 9563
• a: 11.3688 ± 0.0011 Å
• b: 18.8598 ± 0.0019 Å
• c: 17.8586 ± 0.0018 Å
• α: 90°
• β: 95.515 ± 0.001°
• γ: 90°
• Cell volume: 3811.4 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 10
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No