Information card for entry 4087671

Structure parameters

• Common name: p-NMe2tbu(POCOP)IrHCl
• Formula: C24 H45 Cl Ir N O2 P2
• Calculated formula: C24 H45 Cl Ir N O2 P2
• SMILES: [IrH]12(Cl)[P](Oc3c2c(O[P]1(C(C)(C)C)C(C)(C)C)cc(N(C)C)c3)(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: 34.451 ± 0.003 Å
• b: 11.035 ± 0.0009 Å
• c: 14.4669 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5499.8 ± 0.8 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections included in the refinement: 0.0401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No