Information card for entry 4103487

Structure parameters

• Formula: C7 H11 I2 Ir O S
• Calculated formula: C7 H11 I2 Ir O S
• SMILES: [Ir]1234(I)(I)([S](=O)(C)C)[cH]5[cH]4[cH]3[cH]2[cH]15
• Title of publication: Half-Sandwich Iridium Complexes for Homogeneous Water-Oxidation Catalysis
• Authors of publication: James D. Blakemore; Nathan D. Schley; David Balcells; Jonathan F. Hull; Gerard W. Olack; Christopher D. Incarvito; Odile Eisenstein; Gary W. Brudvig; Robert H. Crabtree
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 16017 - 16029
• a: 12.516 ± 0.005 Å
• b: 12.003 ± 0.005 Å
• c: 7.566 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1136.6 ± 0.8 ų
• Cell temperature: 223.1 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for all reflections included in the refinement: 0.04
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No