Information card for entry 2208951

Structure parameters

• Chemical name: 4-Difluoromethyl-1-(4-methylphenyl)-1H-1,2,3-triazole
• Formula: C10 H9 F2 N3
• Calculated formula: C10 H9 F2 N3
• SMILES: n1(nnc(C(F)F)c1)c1ccc(C)cc1
• Title of publication: 4-Difluoromethyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole
• Authors of publication: Marilia S. Costa; Núbia Boechat; Vitor F. Ferreira; Solange M. S. V. Wardell; Janet M. S. Skakle
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1925 - o1927
• a: 4.6055 ± 0.0006 Å
• b: 9.4285 ± 0.0009 Å
• c: 21.459 ± 0.003 Å
• α: 90°
• β: 92.136 ± 0.005°
• γ: 90°
• Cell volume: 931.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1184
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes