Information card for entry 2235111

Structure parameters

• Chemical name: 4-[(5-Bromo-2-hydroxybenzylidene)amino]-3-propyl-1<i>H</i>-1,2,4-triazole- 5(4<i>H</i>)-thione
• Formula: C12 H13 Br N4 O S
• Calculated formula: C12 H13 Br N4 O S
• SMILES: Brc1ccc(O)c(/C=N/N2C(=S)NN=C2CCC)c1
• Title of publication: 4-[(5-Bromo-2-hydroxybenzylidene)amino]-3-propyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Wu, Xin; Yuan, Cai-Xia; Ma, Ling; Zhai, Kai-Lu; Zhu, Miao-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1674
• a: 8.042 ± 0.005 Å
• b: 13.187 ± 0.008 Å
• c: 13.408 ± 0.008 Å
• α: 97.406 ± 0.009°
• β: 92.956 ± 0.01°
• γ: 95.916 ± 0.009°
• Cell volume: 1399.5 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.09
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes