Information card for entry 4518081

Structure parameters

• Formula: C23 H27.38 Ir N O2.69
• Calculated formula: C23 H27.382 Ir N O2.691
• Title of publication: Facilitating Ir-Catalyzed C‒H Alkynylation with Electrochemistry: Anodic Oxidation-Induced Reductive Elimination
• Authors of publication: Ye, Xiaohan; Wang, Chenhuan; Zhang, Shuyao; Wei, Jingwen; Shan, Chuan; Wojtas, Lukasz; Xie, Yan; Shi, Xiaodong
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 11693 - 11699
• a: 8.2522 ± 0.0003 Å
• b: 10.6947 ± 0.0005 Å
• c: 11.645 ± 0.0005 Å
• α: 88.833 ± 0.001°
• β: 86.13 ± 0.001°
• γ: 88.885 ± 0.001°
• Cell volume: 1025 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 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: 0.018
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections included in the refinement: 0.0436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No