Information card for entry 4340154

Structure parameters

• Formula: C13 H13 I2 Ir N2 O2
• Calculated formula: C13 H13 I2 Ir N2 O2
• SMILES: C(=O)(C)[Ir](C#[O])(I)(I)([n]1ccccc1)[n]1ccccc1
• Title of publication: Photochemical and time resolved spectroscopic studies of intermediates relevant to iridium-catalyzed methanol carbonylation: photoinduced CO migratory insertion.
• Authors of publication: Volpe, Maurizio; Wu, Guang; Iretskii, Alexei; Ford, Peter C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 4
• Pages of publication: 1861 - 1870
• a: 10.0999 ± 0.0004 Å
• b: 10.0552 ± 0.0004 Å
• c: 17.2639 ± 0.0007 Å
• α: 90°
• β: 106.762 ± 0.001°
• γ: 90°
• Cell volume: 1678.77 ± 0.12 ų
• Cell temperature: 115 ± 1 K
• Ambient diffraction temperature: 117 ± 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: 0.0315
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No