Information card for entry 4129193

Structure parameters

• Formula: C38 H34 Cl3 Ir O2
• Calculated formula: C38 H34 Cl3 Ir O2
• SMILES: [Ir]1234567([c]8([c]4([c]3([c]2([c]18C)C)C)C)C)[C]1(C(=O)O[C]7(=[C]6([CH]5=1)c1ccccc1)c1ccccc1)c1cc2ccccc2cc1.ClC(Cl)Cl
• Title of publication: Electrochemistry-Enabled Ir-Catalyzed Vinylic C-H Functionalization.
• Authors of publication: Yang, Qi-Liang; Xing, Yi-Kang; Wang, Xiang-Yang; Ma, Hong-Xing; Weng, Xin-Jun; Yang, Xiang; Guo, Hai-Ming; Mei, Tian-Sheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 11.6194 ± 0.0003 Å
• b: 14.9131 ± 0.0004 Å
• c: 19.1328 ± 0.0006 Å
• α: 90°
• β: 96.377 ± 0.001°
• γ: 90°
• Cell volume: 3294.84 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0339
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No