Information card for entry 2212602

Structure parameters

• Chemical name: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone
• Formula: C10 H7 F2 N3 O
• Calculated formula: C10 H7 F2 N3 O
• SMILES: Fc1cc(F)c(C(=O)Cn2ncnc2)cc1
• Title of publication: 1-(2,4-Difluorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone
• Authors of publication: Tao, Xiao; Yuan, Lin; Zhang, Xiao-Qing; Jing, Chen; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1330 - o1331
• a: 4.7 ± 0.0009 Å
• b: 9.853 ± 0.002 Å
• c: 10.898 ± 0.002 Å
• α: 79.04 ± 0.03°
• β: 81.81 ± 0.03°
• γ: 88.15 ± 0.03°
• Cell volume: 490.41 ± 0.18 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes