Information card for entry 4517574

Structure parameters

• Formula: C65 H59 B Cl F24 Ir N2 O Si
• Calculated formula: C65 H59 B Cl F24 Ir N2 O Si
• 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: 43.3006 ± 0.0008 Å
• b: 12.9147 ± 0.0002 Å
• c: 24.7725 ± 0.0004 Å
• α: 90°
• β: 103.997 ± 0.0017°
• γ: 90°
• Cell volume: 13441.8 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 9
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No