Information card for entry 4066310

Structure parameters

• Formula: C23 H34 Ir O7 P
• Calculated formula: C23 H34 Ir O7 P
• SMILES: [Ir]12([P](C)(C)C)(OC(=CC(=[O]1)C)C)([C@H]1[C@H](CCC=CCC1)C(=C2C(=O)OC)C(=O)OC)C#[O].[Ir]12([P](C)(C)C)(OC(=CC(=[O]1)C)C)([C@@H]1[C@@H](CCC=CCC1)C(=C2C(=O)OC)C(=O)OC)C#[O]
• Title of publication: Versatile κ2,η2-CLigands Assembled at Iridium via [2+2] Oxidative Cyclization
• Authors of publication: Torres, Olga; Martín, Marta; Sola, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 14
• Pages of publication: 3201
• a: 8.839 ± 0.003 Å
• b: 34.989 ± 0.011 Å
• c: 8.603 ± 0.003 Å
• α: 90°
• β: 114.591 ± 0.006°
• γ: 90°
• Cell volume: 2419.3 ± 1.4 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.0486
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No