Information card for entry 4132276

Structure parameters

• Formula: C44 H34 Cl4 F12 Ir2
• Calculated formula: C44 H34 Cl4 F12 Ir2
• 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: 13.5428 ± 0.0003 Å
• b: 18.8283 ± 0.0003 Å
• c: 18.9337 ± 0.0003 Å
• α: 91.405 ± 0.001°
• β: 108.247 ± 0.002°
• γ: 107.063 ± 0.002°
• Cell volume: 4347.1 ± 0.16 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 99.9 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No