Information card for entry 7013081

Structure parameters

• Formula: C62 H66 Ir O P3 S
• Calculated formula: C62 H66 Ir O P3 S
• SMILES: [Ir]1([P](=S)(=C1C(C)(C)C)C1CCCCC1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].c1(ccccc1)C.c1(ccccc1)C
• 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: 12.675 ± 0.003 Å
• b: 37.548 ± 0.008 Å
• c: 12.036 ± 0.002 Å
• α: 90°
• β: 111.17 ± 0.03°
• γ: 90°
• Cell volume: 5342 ± 2 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: 0.0653
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No