Information card for entry 2022482

Structure parameters

• Chemical name: (4-Methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1<i>H</i>-1,2,3-triazol-4-yl]methanone
• Formula: C17 H7 F8 N3 O
• Calculated formula: C17 H7 F8 N3 O
• SMILES: FC(F)(F)c1n(nnc1C(=O)c1ccc(cc1)C)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of (4-methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazol-4-yl]methanone
• Authors of publication: Pokhodylo, Nazariy T.; Slyvka, Yurii; Goreshnik, Evgeny; Lytvyn, Roman
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 11
• a: 6.7605 ± 0.0006 Å
• b: 15.065 ± 0.001 Å
• c: 16.0849 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1638.2 ± 0.2 ų
• Cell temperature: 150 ± 0.12 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes