Information card for entry 4301143

Structure parameters

• Formula: C28 H23 As I3 Ir O3
• Calculated formula: C28 H23 As I3 Ir O3
• SMILES: [Ir](I)(I)(I)(C#[O])(C#[O])C(=O)C.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Identification of the Reactive cis,mer Isomer of [Ir(CO)2I3Me]-: Relation to the Mechanism of Iridium-Catalyzed Methanol Carbonylation
• Authors of publication: Anthony Haynes; Anthony J. H. M. Meijer; James R. Lyons; Harry Adams
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 28 - 35
• a: 13.1653 ± 0.0011 Å
• b: 8.7612 ± 0.0007 Å
• c: 27.114 ± 0.002 Å
• α: 90°
• β: 95.222 ± 0.002°
• γ: 90°
• Cell volume: 3114.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No