Information card for entry 4326373

Structure parameters

• Formula: C37 H32 Ni P2 S2
• Calculated formula: C37 H32 Ni P2 S2
• SMILES: [Ni]12(SCCCS1)[P](c1ccccc1)(c1ccccc1)c1cccc3cccc([P]2(c2ccccc2)c2ccccc2)c13
• 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: 17.476 ± 0.003 Å
• b: 9.2817 ± 0.0016 Å
• c: 20.552 ± 0.005 Å
• α: 90°
• β: 111.534 ± 0.011°
• γ: 90°
• Cell volume: 3101 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No