Information card for entry 2209043

Structure parameters

• Chemical name: 4-Difluoromethyl-1-(2,5-dimethoxyphenyl)-1H-1,2,3-triazole
• Formula: C11 H11 F2 N3 O2
• Calculated formula: C11 H11 F2 N3 O2
• SMILES: n1(nnc(C(F)F)c1)c1c(OC)ccc(OC)c1
• Title of publication: 4-Difluoromethyl-1-(2,5-dimethoxyphenyl)-1<i>H</i>-1,2,3-triazole
• Authors of publication: Marilia S. Costa; Nubia 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: o2048 - o2050
• a: 13.4574 ± 0.0006 Å
• b: 11.4815 ± 0.0005 Å
• c: 7.3719 ± 0.0002 Å
• α: 90°
• β: 105.247 ± 0.003°
• γ: 90°
• Cell volume: 1098.95 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0581
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes