Information card for entry 2202549

Structure parameters

• Chemical name: 3-Benzyl-4-(p-Fluorobenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one
• Formula: C16 H13 F N4 O
• Calculated formula: C16 H13 F N4 O
• SMILES: Fc1ccc(cc1)/C=N/N1C(=O)NN=C1Cc1ccccc1
• Title of publication: 3-Benzyl-4-(<i>p</i>-fluorobenzylidenamino)-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
• Authors of publication: Şamil Işık; Kahveci, Bahittin; Ayşen Ag̃ar; Selami Şaşmaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o1053 - o1054
• a: 7.029 ± 0.0015 Å
• b: 10.141 ± 0.002 Å
• c: 11.205 ± 0.003 Å
• α: 96.4 ± 0.02°
• β: 102.944 ± 0.017°
• γ: 108.394 ± 0.016°
• Cell volume: 724.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 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: 0.0701
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes