Information card for entry 4326370

Structure parameters

• Formula: C33 H57 B Cl2 F4 Fe Ni O3 P2 S2
• Calculated formula: C33 H57 B Cl2 F4 Fe Ni O3 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: 12.2002 ± 0.0007 Å
• b: 12.273 ± 0.0007 Å
• c: 16.2834 ± 0.0009 Å
• α: 70.372 ± 0.004°
• β: 71.803 ± 0.003°
• γ: 63.754 ± 0.003°
• Cell volume: 2020.7 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No