Information card for entry 2200326

Structure parameters

• Chemical name: 4-{4-[2-(2-hydroxyethyl)methylamino]benzylideneamino}-5-methyl- 1,2,4-triazole-3-thione
• Formula: C13 H17 N5 O S
• Calculated formula: C13 H17 N5 O S
• SMILES: S=C1NN=C(N1/N=C/c1ccc(N(CCO)C)cc1)C
• Title of publication: 4-Amino-5-methyl-1,2,4-triazole-3-thione derivative of 4-[2-(2-hydroxyethyl)methylamino]benzaldehyde
• Authors of publication: Ji Wu; Yu-Peng Tian; Fu-Xin Xie; Suchada Chantrapromma; Hoong-Kun Fun; Ibrahim Abdul Razak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: o547 - o549
• a: 10.7043 ± 0.0002 Å
• b: 10.723 ± 0.0002 Å
• c: 13.9487 ± 0.0003 Å
• α: 103.352 ± 0.001°
• β: 111.835 ± 0.001°
• γ: 92.519 ± 0.001°
• Cell volume: 1431.01 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No