Information card for entry 2021081

Structure parameters

• Chemical name: 1-(3,4-Dimethylphenyl)-4-phenyl-5-trifluoromethyl-1<i>H</i>-1,2,3-triazole
• Formula: C17 H14 F3 N3
• Calculated formula: C17 H14 F3 N3
• Title of publication: The structures of 1,4-diaryl-5-trifluoromethyl-1<i>H</i>-1,2,3-triazoles related to J147, a drug for treating Alzheimer's disease
• Authors of publication: Farrán, M. Ángeles; Bonet, M. Ángels; Claramunt, Rosa M.; Torralba, M. Carmen; Alkorta, Ibon; Elguero, José
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• Pages of publication: 513 - 522
• a: 10.001 ± 0.008 Å
• b: 20.82 ± 0.02 Å
• c: 15.124 ± 0.007 Å
• α: 90°
• β: 96.12 ± 0.05°
• γ: 90°
• Cell volume: 3131 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1218
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes