Information card for entry 2233057

Structure parameters

• Chemical name: 1-(4-Fluorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone hemihydrate
• Formula: C10 H9 F N3 O1.5
• Calculated formula: C10 H9 F N3 O1.5
• SMILES: O=C(Cn1ncnc1)c1ccc(F)cc1.O
• Title of publication: 1-(4-Fluorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone hemihydrate
• Authors of publication: Liu, Dong-liang; Li, Chen; Tian, Xin; Li, Song; Xiao, Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3170
• a: 24.419 ± 0.005 Å
• b: 10.147 ± 0.002 Å
• c: 8.241 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2042 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes