Information card for entry 4123287

Structure parameters

• Formula: C26 H27 Cl Ir P
• Calculated formula: C26 H27 Cl Ir P
• SMILES: [Ir]123(Cl)([P](c4ccccc4)(c4ccccc4)c4ccccc4)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• 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: 8.09492 ± 0.00015 Å
• b: 16.2329 ± 0.0004 Å
• c: 16.8117 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2209.13 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0313
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No