Information card for entry 4106364

Structure parameters

• Formula: C10 H25 Ir O9 S
• Calculated formula: C10 H25 Ir O9 S
• SMILES: [Ir]1234([OH2])([OH2])([OH2])[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.S(=O)(=O)([O-])[O-].O.O
• Title of publication: Distinguishing Homogeneous from Heterogeneous Catalysis in Electrode-Driven Water Oxidation with Molecular Iridium Complexes
• Authors of publication: Nathan D. Schley; James D. Blakemore; Navaneetha K. Subbaiyan; Christopher D. Incarvito; Francis D'Souza; Robert H. Crabtree; Gary W. Brudvig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10473 - 10481
• a: 17.8157 ± 0.0013 Å
• b: 8.8933 ± 0.0007 Å
• c: 20.7581 ± 0.0016 Å
• α: 90°
• β: 91.952 ± 0.006°
• γ: 90°
• Cell volume: 3287 ± 0.4 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No