Information card for entry 4347154

Structure parameters

• Formula: C16 H20 I2 Ir N2 O2
• Calculated formula: C16 H20 I2 Ir N2 O2
• SMILES: c1ccc2C(C)(C)O[Ir]3(I)([n]2c1)(I)[n]1ccccc1C(C)(C)O3
• Title of publication: New Ir Bis-Carbonyl Precursor for Water Oxidation Catalysis.
• Authors of publication: Huang, Daria L.; Beltrán-Suito, Rodrigo; Thomsen, Julianne M.; Hashmi, Sara M.; Materna, Kelly L.; Sheehan, Stafford W.; Mercado, Brandon Q.; Brudvig, Gary W.; Crabtree, Robert H.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 2427 - 2435
• a: 7.6844 ± 0.0005 Å
• b: 8.7792 ± 0.0006 Å
• c: 14.3101 ± 0.001 Å
• α: 90°
• β: 100.349 ± 0.007°
• γ: 90°
• Cell volume: 949.7 ± 0.11 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No