Information card for entry 4075441

Structure parameters

• Formula: C40 H33 I3 Ir N O3 P2
• Calculated formula: C40 H33 I3 Ir N O3 P2
• SMILES: [Ir](I)(I)(I)(C#[O])(C#[O])C(=O)C.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Promoting Role of [PtI2(CO)]2in the Iridium-Catalyzed Methanol Carbonylation to Acetic Acid and Its Interaction with Involved Iridium Species
• Authors of publication: Gautron, Samuel; Lassauque, Nicolas; Le Berre, Carole; Azam, Laurent; Giordano, Roberto; Serp, Philippe; Laurenczy, Gábor; Daran, Jean Claude; Duhayon, Carine; Thiébaut, Daniel; Kalck, Philippe
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 25
• Pages of publication: 5894
• a: 14.6054 ± 0.001 Å
• b: 18.5796 ± 0.0014 Å
• c: 15.1759 ± 0.0013 Å
• α: 90°
• β: 95.168 ± 0.006°
• γ: 90°
• Cell volume: 4101.4 ± 0.5 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 7
• 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: 0.11
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.0436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1288
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No