Information card for entry 4326372

Structure parameters

• Formula: C82 H68 Fe2 Ni2 O6 P4 S4
• Calculated formula: C82 H68 Fe2 Ni2 O6 P4 S4
• SMILES: [O]#C[Fe]123([P](c4ccccc4)(CC[P](c4ccccc4)(c4ccccc4)[Ni]45([S](c6ccccc6)[Fe]5([P](c5ccccc5)(c5ccccc5)CC[P](c5ccccc5)(c5ccccc5)[Ni]3([S]1c1ccccc1)([S]2c1ccccc1)C#[O])([S]4c1ccccc1)(C#[O])C#[O])C#[O])c1ccccc1)C#[O]
• 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: 13.0211 ± 0.0006 Å
• b: 19.428 ± 0.0008 Å
• c: 15.2088 ± 0.0007 Å
• α: 90°
• β: 102.617 ± 0.002°
• γ: 90°
• Cell volume: 3754.5 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• 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: 0.0438
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No