Information card for entry 4326374

Structure parameters

• Formula: C37 H52 Fe I2 Ni P2 S2
• Calculated formula: C31 H34 Fe I2 Ni P2 S2
• SMILES: [Ni]12([S]3[Fe](I)(I)[S]1CC(C3)(C)C)[P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1
• 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: 10.7463 ± 0.0004 Å
• b: 13.351 ± 0.0005 Å
• c: 13.4828 ± 0.0006 Å
• α: 76.22 ± 0.003°
• β: 83.195 ± 0.003°
• γ: 89.252 ± 0.002°
• Cell volume: 1865.29 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No