Information card for entry 7062139

Structure parameters

• Formula: C12 H6 F7 N O2
• Calculated formula: C12 H6 F7 N O2
• SMILES: FC(F)(c1c(N)c2ccccc2oc1=O)C(F)(F)C(F)(F)F
• Title of publication: Visible-light-induced mesoporous graphitic carbon nitride-catalyzed trifluoromethylation and perfluoroalkylation of 4-aminocoumarins
• Authors of publication: Li, Ning-Bo; Gu, Shuo; Hu, Chu-Qian; Wang, Yu-Xin; Zhou, Xue; Qiao, Jie; Jiang, Jun; Ji, Hong-Tao; He, Wei-Min
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 2
• Pages of publication: 660 - 665
• a: 7.214 ± 0.0012 Å
• b: 7.4875 ± 0.0012 Å
• c: 11.7137 ± 0.0018 Å
• α: 80.95 ± 0.005°
• β: 85.782 ± 0.005°
• γ: 80.9 ± 0.005°
• Cell volume: 616.2 ± 0.17 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No