Information card for entry 4132275

Structure parameters

• Formula: C20 H29 Ir O2 S
• Calculated formula: C20 H29 Ir O2 S
• SMILES: [Ir]12345(COc6ccc(C)cc16)([S](=O)(C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• 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: 8.252 ± 0.0002 Å
• b: 9.1752 ± 0.0002 Å
• c: 26.1498 ± 0.0005 Å
• α: 80.224 ± 0.002°
• β: 89.855 ± 0.002°
• γ: 87.327 ± 0.002°
• Cell volume: 1949 ± 0.07 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0305
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No