Information card for entry 4106365

Structure parameters

• Formula: C20 H29 Cl Ir N O3
• Calculated formula: C20 H29 Cl Ir N O3
• SMILES: [Ir]12345(Cl)(OC(c6[n]1cccc6)(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.OC(=O)C
• 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: 11.059 ± 0.0003 Å
• b: 12.0323 ± 0.0003 Å
• c: 15.5916 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2074.7 ± 0.09 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No