Information card for entry 2202315

Structure parameters

• Chemical name: 4-(p-Fluorobenzylideneamino)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• Formula: C10 H9 F N4 O
• Calculated formula: C10 H9 F N4 O
• SMILES: O=C1N(\N=C\c2ccc(F)cc2)C(=NN1)C
• Title of publication: 4-(<i>p</i>-Fluorobenzylideneamino)-3-methyl-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
• Authors of publication: Şamil Işık; Kahveci, Bahittin; Erbil Ag̃ar; Selami Şaşmaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1165 - o1166
• a: 7.0012 ± 0.0008 Å
• b: 13.843 ± 0.0012 Å
• c: 11.1307 ± 0.0011 Å
• α: 90°
• β: 106.572 ± 0.008°
• γ: 90°
• Cell volume: 1033.95 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes