Information card for entry 4123289

Structure parameters

• Formula: C37 H30 Cl Ir O P2
• Calculated formula: C37 H30 Cl Ir O P2
• SMILES: [Ir]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Experimental and theoretical mechanistic investigation of the iridium-catalyzed dehydrogenative decarbonylation of primary alcohols.
• Authors of publication: Olsen, Esben P. K.; Singh, Thishana; Harris, Pernille; Andersson, Pher G.; Madsen, Robert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 2
• Pages of publication: 834 - 842
• a: 9.13579 ± 0.00017 Å
• b: 9.5659 ± 0.0002 Å
• c: 10.284 ± 0.0002 Å
• α: 72.9196 ± 0.0019°
• β: 89.0425 ± 0.0017°
• γ: 69.5115 ± 0.0018°
• Cell volume: 801.03 ± 0.03 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No