Information card for entry 2239811

Structure parameters

• Chemical name: 4-[(5-Bromo-2-hydroxybenzylidene)amino]-3-ethyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C11 H11 Br N4 O S
• Calculated formula: C11 H11 Br N4 O S
• SMILES: Brc1ccc(O)c(/C=N/N2C(=S)NN=C2CC)c1
• Title of publication: 4-[(5-Bromo-2-hydroxybenzylidene)amino]-3-ethyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Yuan, Cai-Xia; Lan, Shu-Fen; Liu, Xin-Yu; Zhu, Miao-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: o881 - o882
• a: 6.323 ± 0.004 Å
• b: 16.459 ± 0.011 Å
• c: 12.461 ± 0.008 Å
• α: 90°
• β: 90.33 ± 0.009°
• γ: 90°
• Cell volume: 1296.8 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes