Information card for entry 4517571

Structure parameters

• Formula: C22 H26 Cl Ir N2 O
• Calculated formula: C22 H26 Cl Ir N2 O
• Title of publication: The Iridium(III)-Catalyzed Direct C(sp2)‒ and C(sp3)‒H Alkynylation of 2-Acylimidazoles with Various Alkynyl Bromides: Understanding the Full Catalytic Cycle
• Authors of publication: Mahato, Sanjit K.; Chatani, Naoto
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 5173 - 5178
• a: 8.0634 ± 0.0002 Å
• b: 19.6046 ± 0.0006 Å
• c: 12.6297 ± 0.0004 Å
• α: 90°
• β: 93.722 ± 0.003°
• γ: 90°
• Cell volume: 1992.29 ± 0.1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No