Information card for entry 7130837

Structure parameters

• Formula: C9 H5 F3 N2 O
• Calculated formula: C9 H5 F3 N2 O
• Title of publication: Regioselective synthesis of 3-trifluoromethyl 1,2,4-triazoles via photocycloaddition of sydnone with CF3CN
• Authors of publication: Lin, Bo; Yao, Yunfei; Huang, Yangjie; Lin, Qi; Weng, Zhiqiang
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 17.5653 ± 0.0019 Å
• b: 4.4815 ± 0.0005 Å
• c: 24.06 ± 0.002 Å
• α: 90°
• β: 93.245 ± 0.011°
• γ: 90°
• Cell volume: 1890.9 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0998
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.2165
• Weighted residual factors for all reflections included in the refinement: 0.2352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No