Information card for entry 2233711

Structure parameters

• Chemical name: 1-(2,4-Difluorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanol
• Formula: C10 H9 F2 N3 O
• Calculated formula: C10 H9 F2 N3 O
• SMILES: OC(c1ccc(F)cc1F)Cn1ncnc1
• Title of publication: 1-(2,4-Difluorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanol
• Authors of publication: Liu, Dong-liang; Li, Chen; Tian, Xin; Li, Song; Xiao, Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o431
• a: 14.261 ± 0.003 Å
• b: 5.615 ± 0.0011 Å
• c: 25.823 ± 0.005 Å
• α: 90°
• β: 94.84 ± 0.03°
• γ: 90°
• Cell volume: 2060.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes