Information card for entry 4130875

Structure parameters

• Formula: C32 H40 Cl2 Ir2 N4 O5
• Calculated formula: C32 H40 Cl2 Ir2 N4 O5
• SMILES: [Ir]12(Cl)(OC(c3[n]1cccc3)(C)C)(OC(c1[n]2cccc1)(C)C)O[Ir]12(Cl)(OC(c3[n]1cccc3)(C)C)OC(c1[n]2cccc1)(C)C
• Title of publication: High Oxidation State Iridium Mono-μ-oxo Dimers Related to Water Oxidation Catalysis.
• Authors of publication: Sharninghausen, Liam S.; Sinha, Shashi Bhushan; Shopov, Dimitar Y.; Choi, Bonnie; Mercado, Brandon Q.; Roy, Xavier; Balcells, David; Brudvig, Gary W.; Crabtree, Robert H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 49
• Pages of publication: 15917 - 15926
• a: 33.1646 ± 0.0012 Å
• b: 16.8051 ± 0.0005 Å
• c: 16.116 ± 0.0004 Å
• α: 90°
• β: 102.709 ± 0.003°
• γ: 90°
• Cell volume: 8761.9 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No