Information card for entry 4123286

Structure parameters

• Formula: C58 H54 Cl Ir O2 P2
• Calculated formula: C58 H54 Cl Ir O2 P2
• SMILES: [Ir]1([P](c2ccccc2)(c2c(c3c(cccc3)cc2)c2c3c(ccc2[P]1(c1ccccc1)c1ccccc1)cccc3)c1ccccc1)(Cl)C#[O].c1c(cc(C)cc1C)C.O(CC)CC
• 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: 11.65611 ± 0.00012 Å
• b: 13.084 ± 0.00014 Å
• c: 32.0786 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4892.26 ± 0.09 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0352
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No