Information card for entry 4130876

Structure parameters

• Formula: C32 H40 Cl2 Ir2 N4 O5
• Calculated formula: C32 H40 Cl2 Ir2 N4 O5
• SMILES: c1cccc2C(C)(C)O[Ir]3([n]12)([n]1ccccc1C(O3)(C)C)(O[Ir]12([n]3ccccc3C(C)(C)O1)([n]1ccccc1C(O2)(C)C)Cl)Cl
• 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: 22.2543 ± 0.0015 Å
• b: 8.3385 ± 0.0006 Å
• c: 18.2152 ± 0.0012 Å
• α: 90°
• β: 98.991 ± 0.007°
• γ: 90°
• Cell volume: 3338.6 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1204
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.2241
• Weighted residual factors for all reflections included in the refinement: 0.262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No