Information card for entry 4517575

Structure parameters

• Formula: C23 H28 Cl Ir N2 O
• Calculated formula: C23 H10 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: 20.6873 ± 0.0011 Å
• b: 7.8511 ± 0.0004 Å
• c: 26.1279 ± 0.0012 Å
• α: 90°
• β: 98.161 ± 0.004°
• γ: 90°
• Cell volume: 4200.7 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1088
• Residual factor for significantly intense reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.2379
• Weighted residual factors for all reflections included in the refinement: 0.2412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No