Information card for entry 4102621

Structure parameters

• Formula: C31 H36 Br Ir P2 Si
• Calculated formula: C31 H36 Br Ir P2 Si
• SMILES: [IrH]12(Br)[P](CCC[Si]2(C)CCC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.3007 ± 0.0007 Å
• b: 18.6699 ± 0.0012 Å
• c: 13.9997 ± 0.0009 Å
• α: 90°
• β: 99.925 ± 0.001°
• γ: 90°
• Cell volume: 2909.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0285
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.0409
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No