Information card for entry 4123290

Structure parameters

• Formula: C46 H35 Cl4 Ir O P2
• Calculated formula: C46 H35 Cl4 Ir O P2
• SMILES: [IrH]1([P](c2ccccc2)(c2ccccc2)c2c(c3c([P]1(c1ccccc1)c1ccccc1)ccc1c3cccc1)c1c(cc2)cccc1)(Cl)(Cl)C#[O].ClCCl
• 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: 12.322 ± 0.0002 Å
• b: 15.223 ± 0.0003 Å
• c: 21.1066 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3959.13 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No