Information card for entry 4129194

Structure parameters

• Formula: C33 H37 Ir O4
• Calculated formula: C33 H37 Ir O4
• SMILES: [Ir]1234567([c]8([c]1([c]2([c]3([c]48C)C)C)C)C)[C]1(C(=O)O[C]7(=[C]6([CH]5=1)CCCC)c1ccc(cc1)C(=O)OC)c1ccccc1
• 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: 27.87 ± 0.0006 Å
• b: 10.0336 ± 0.0002 Å
• c: 21.8371 ± 0.0004 Å
• α: 90°
• β: 95.852 ± 0.001°
• γ: 90°
• Cell volume: 6074.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No