Information card for entry 1567560

Structure parameters

• Formula: C8 H5 F3 N2 O2 S
• Calculated formula: C8 H5 F3 N2 O2 S
• SMILES: S(=O)(=O)(N1C=CC(C=C1)=CC#N)C(F)(F)F
• Title of publication: A photoinduced transient activating strategy for late-stage chemoselective C(sp3)–H trifluoromethylation of azines
• Authors of publication: Huang, Mengjun; Ma, Jiawei; Zou, Zhenlei; Li, Heyin; Liu, Jiyang; Kong, Lingyu; Pan, Yi; Zhang, Weigang; Liang, Yong; Wang, Yi
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 10.81 ± 0.002 Å
• b: 5.693 ± 0.002 Å
• c: 16.013 ± 0.003 Å
• α: 90 ± 0.03°
• β: 93.45 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 983.7 ± 0.4 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 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: 0.0419
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No