Information card for entry 2209565

Structure parameters

• Chemical name: 4-Difluoromethyl-3-methyl-1-phenyl-1H-1,2,4-triazol-5(4H)-one
• Formula: C10 H9 F2 N3 O
• Calculated formula: C10 H9 F2 N3 O
• SMILES: FC(F)n1c(nn(c2ccccc2)c1=O)C
• Title of publication: 4-Difluoromethyl-3-methyl-1-phenyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Jing Heng; Hong-Jun Zhu; Qing-Gang Tang; Hong-Lan Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o3111 - o3112
• a: 7.291 ± 0.0015 Å
• b: 8.21 ± 0.0016 Å
• c: 8.871 ± 0.0018 Å
• α: 85.88 ± 0.03°
• β: 80.43 ± 0.03°
• γ: 81.71 ± 0.03°
• Cell volume: 517.52 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0662
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes