Information card for entry 2234100

Structure parameters

• Chemical name: 1-(4-Chloro-2-fluorophenyl)-4-difluoromethyl-3-methyl-1<i>H</i>- 1,2,4-triazol-5(4<i>H</i>)-one
• Formula: C10 H7 Cl F3 N3 O
• Calculated formula: C10 H7 Cl F3 N3 O
• SMILES: Clc1ccc(n2nc(n(c2=O)C(F)F)C)c(F)c1
• Title of publication: 1-(4-Chloro-2-fluorophenyl)-4-difluoromethyl-3-methyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Ren, Dong-mei; Wang, Yong-yi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1048
• a: 15.286 ± 0.003 Å
• b: 13.61 ± 0.003 Å
• c: 11.231 ± 0.002 Å
• α: 90°
• β: 100.91 ± 0.03°
• γ: 90°
• Cell volume: 2294.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.094
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1432
• 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