Information card for entry 4347152

Structure parameters

• Formula: C10 H10 Ir N O3
• Calculated formula: C10 H10 Ir N O3
• SMILES: [Ir]1([n]2ccccc2C(O1)(C)C)(C#[O])C#[O]
• 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: 8.062 ± 0.0002 Å
• b: 14.5888 ± 0.0003 Å
• c: 9.274 ± 0.0007 Å
• α: 90°
• β: 100.895 ± 0.007°
• γ: 90°
• Cell volume: 1071.1 ± 0.09 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• 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: 0.0752
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1927
• Weighted residual factors for all reflections included in the refinement: 0.2066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No