Information card for entry 4132274

Structure parameters

• Formula: C24 H30 F3 Ir O
• Calculated formula: C24 H30 F3 Ir O
• Title of publication: Ir(III)-Catalyzed Carbocarbation of Alkynes through Undirected Double C-H Bond Activation of Anisoles.
• Authors of publication: Romanov-Michailidis, Fedor; Ravetz, Benjamin D.; Paley, Daniel W.; Rovis, Tomislav
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 16
• Pages of publication: 5370 - 5374
• a: 11.5111 ± 0.0003 Å
• b: 23.1376 ± 0.0007 Å
• c: 8.0997 ± 0.0002 Å
• α: 90°
• β: 90.967 ± 0.003°
• γ: 90°
• Cell volume: 2156.96 ± 0.1 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No