Information card for entry 2233060

Structure parameters

• Chemical name: (<i>Z</i>)-1-(2,4-Difluorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone oxime
• Formula: C10 H8 F2 N4 O
• Calculated formula: C10 H8 F2 N4 O
• SMILES: O/N=C(/c1ccc(F)cc1F)Cn1ncnc1
• Title of publication: (<i>Z</i>)-1-(2,4-Difluorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone oxime
• Authors of publication: Yu, Guang-yan; Li, Chen; Xiao, Tao; Li, Song; Tian, Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3468
• a: 8.632 ± 0.0017 Å
• b: 12.433 ± 0.003 Å
• c: 10.417 ± 0.002 Å
• α: 90°
• β: 104.85 ± 0.03°
• γ: 90°
• Cell volume: 1080.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1009
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes