Information card for entry 4087670

Structure parameters

• Common name: ipr(POCOP)IrHCl
• Formula: C36 H64 Cl2 Ir2 O4 P4
• Calculated formula: C36 H64 Cl2 Ir2 O4 P4
• SMILES: c12c3cccc1O[P]([IrH]12([Cl][IrH]24(c5c(cccc5O[P]4(C(C)C)C(C)C)O[P]2(C(C)C)C(C)C)[Cl]1)[P](C(C)C)(O3)C(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: 8.306 ± 0.0019 Å
• b: 12.205 ± 0.003 Å
• c: 12.335 ± 0.003 Å
• α: 119.41 ± 0.002°
• β: 96.267 ± 0.003°
• γ: 98.328 ± 0.003°
• Cell volume: 1054 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No