Information card for entry 7158884

Structure parameters

• Formula: C12 H9 F3 N2 O
• Calculated formula: C12 H9 F3 N2 O
• Title of publication: Rhodium(I)-Catalyzed Directed Trideuteromethylation of (Hetero)arene C–H Bonds with CD3CO2D
• Authors of publication: Zhao, Haoqiang; Zeng, Qi; yang, ji; Xu, Bing; Lei, Haimin; Xu, Lijin; Walsh, Patrick
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 21.891 ± 0.005 Å
• b: 11.795 ± 0.002 Å
• c: 8.809 ± 0.002 Å
• α: 90°
• β: 93.038 ± 0.008°
• γ: 90°
• Cell volume: 2271.3 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200.01 K
• Number of distinct elements: 5
• 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: 0.1206
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1892
• Weighted residual factors for all reflections included in the refinement: 0.2599
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No