Information card for entry 2204446

Structure parameters

• Chemical name: 4-(3-Bromobenzylideneamino)-3-(4-chlorobenzyl)-4,5-dihydro-1H-1,2,4-triazol- 5-one
• Formula: C16 H12 Br Cl N4 O
• Calculated formula: C16 H12 Br Cl N4 O
• SMILES: Clc1ccc(CC2=NNC(=O)N2/N=C/c2cccc(Br)c2)cc1
• Title of publication: 4-(3-Bromobenzylideneamino)-3-(4-chlorobenzyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazol-5-one
• Authors of publication: Atalay,Şehriman; Yavuz, Metin; Kahveci, Bahittin; Ağar, Erbil; Şaşmaz, Selami
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2119 - o2121
• a: 8.6832 ± 0.0007 Å
• b: 9.4024 ± 0.0008 Å
• c: 10.7392 ± 0.0009 Å
• α: 81.761 ± 0.007°
• β: 73.297 ± 0.007°
• γ: 69.777 ± 0.006°
• Cell volume: 787.07 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes