Information card for entry 4130877

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: 10.8298 ± 0.0008 Å
• b: 12.6652 ± 0.0009 Å
• c: 15.9733 ± 0.0011 Å
• α: 69.833 ± 0.001°
• β: 89.721 ± 0.001°
• γ: 67.888 ± 0.001°
• Cell volume: 1885.6 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No