Information card for entry 7013084

Structure parameters

• Formula: C49 H53 I Ir O P3
• Calculated formula: C49 H53 I Ir O P3
• SMILES: [Ir]1([P](=C1C(C)(C)C)(C)C1CCCCC1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].[I-]
• Title of publication: The reactivity of an iridaphosphirene complex, [Ir{?C(But)P(Cy)}(CO)(PPh3)2], Cy = cyclohexyl, toward electrophiles
• Authors of publication: Brym, Markus; Jones, Cameron; Waugh, Mark
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 14
• Pages of publication: 2889
• a: 14.369 ± 0.003 Å
• b: 15.828 ± 0.003 Å
• c: 19.492 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4433.1 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No