Information card for entry 4102619

Structure parameters

• Formula: C35 H42 Cl Ir O2 P2 Si
• Calculated formula: C35 H42 Cl Ir O2 P2 Si
• SMILES: [Ir]12(Cl)([P](CCC[Si]2(C)CCC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)OCC
• Title of publication: Iridium Compounds with κ-P,P,Si(biPSi) Pincer Ligands: Favoring Reactive Structures in Unsaturated Complexes
• Authors of publication: Eduardo Sola; Alba García-Camprubí; José L. Andrés; Marta Martín; Pablo Plou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 9111 - 9121
• a: 15.3063 ± 0.0009 Å
• b: 11.4749 ± 0.0007 Å
• c: 19.1538 ± 0.0012 Å
• α: 90°
• β: 94.055 ± 0.001°
• γ: 90°
• Cell volume: 3355.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 0.723
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No