Information card for entry 2217505

Structure parameters

• Chemical name: 4-(5-Bromo-2-hydroxylbenzylideneamino)-3-methyl-1H-1,2,4-triazole-5(4H)-thione
• Formula: C10 H9 Br N4 O S
• Calculated formula: C10 H9 Br N4 O S
• SMILES: Brc1ccc(c(C=NN2C(=S)NN=C2C)c1)O
• Title of publication: 4-(5-Bromo-2-hydroxybenzylideneamino)-3-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Min Wang; Minna Cao; Bo Hu; CuiXia Cheng; XueGang Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o374 - o374
• a: 6.978 ± 0.0008 Å
• b: 7.1529 ± 0.0008 Å
• c: 12.3119 ± 0.0014 Å
• α: 83.561 ± 0.002°
• β: 88.82 ± 0.002°
• γ: 79.987 ± 0.002°
• Cell volume: 601.35 ± 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: 0.0589
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes