Information card for entry 4087672

Structure parameters

• Common name: p-COOMetbu(POCOP)IrHCl
• Formula: C24 H42 Cl Ir O4 P2
• Calculated formula: C24 H42 Cl Ir O4 P2
• SMILES: [IrH]12(Cl)[P](Oc3c2c(O[P]1(C(C)(C)C)C(C)(C)C)cc(c3)C(=O)OC)(C(C)(C)C)C(C)(C)C
• Title of publication: Iridium Pincer Catalysts for Silane Dehydrocoupling: Ligand Effects on Selectivity and Activity
• Authors of publication: Mucha, Neil T.; Waterman, Rory
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 15
• Pages of publication: 3865
• a: 10.6097 ± 0.0014 Å
• b: 26.515 ± 0.004 Å
• c: 20.822 ± 0.003 Å
• α: 90°
• β: 91.087 ± 0.002°
• γ: 90°
• Cell volume: 5856.5 ± 1.4 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No