Information card for entry 2203905

Structure parameters

• Chemical name: 5-(4-n-Butyloxyphenyl)-2-(2-mercaptoethyl)-1,2,4-triazole-3-thione
• Formula: C15 H18 N4 O S
• Calculated formula: C15 H18 N4 O S
• SMILES: S=C1NC(=NN1CCC#N)c1ccc(OCCCC)cc1
• Title of publication: 5-(4-<i>n</i>-Butyloxyphenyl)-2-(2-mercaptoethyl)-1,2,4-triazole-3-thione
• Authors of publication: Shi, Hai-Jian; Li, Yi-Zhi; Hu, Hong-Wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1246 - o1247
• a: 5.3608 ± 0.0011 Å
• b: 25.62 ± 0.005 Å
• c: 11.554 ± 0.002 Å
• α: 90°
• β: 98.133 ± 0.005°
• γ: 90°
• Cell volume: 1570.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes