Information card for entry 2203464

Structure parameters

• Chemical name: 3-p-Chlorobenzl-4-(p-florobenzylidenamino)-4,5-dihydro-1H-1,2,4- triazol-5-one
• Formula: C16 H12 Cl F N4 O
• Calculated formula: C16 H12 Cl F N4 O
• SMILES: Clc1ccc(cc1)CC1=NNC(=O)N1/N=C/c1ccc(F)cc1
• Title of publication: 3-(<i>p</i>-Chlorobenzyl)-4-(<i>p</i>-fluorobenzylideneamino)-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
• Authors of publication: Karakurt, Tuncay; Dinçer, Muharrem; Kahveci, Bahittin; Usta, Asu; Ağar, Erbil; Şaşmaz, Selami
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o654 - o655
• a: 15.219 ± 0.002 Å
• b: 4.7796 ± 0.0004 Å
• c: 21.567 ± 0.003 Å
• α: 90°
• β: 103.9 ± 0.012°
• γ: 90°
• Cell volume: 1522.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1767
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes