Information card for entry 2208836

Structure parameters

• Chemical name: 4-Amino-5-(4-chlorophenoxymethyl)-2-(2-cyanoethyl)-2H-1,2,4-triazole- 3(4H)-thione monohydrate
• Formula: C12 H14 Cl N5 O2 S
• Calculated formula: C12 H14 Cl N5 O2 S
• SMILES: S=C1N(N)C(=NN1CCC#N)COc1ccc(Cl)cc1.O
• Title of publication: 4-Amino-5-(4-chlorophenoxymethyl)-2-(2-cyanoethyl)-2<i>H</i>-1,2,4-triazole-3(4<i>H</i>)-thione monohydrate
• Authors of publication: He, Ting; Li, Yi-Zhi; Hu, Hong-Wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1928 - o1929
• a: 7.33 ± 0.018 Å
• b: 8.944 ± 0.011 Å
• c: 11.734 ± 0.017 Å
• α: 90.76 ± 0.11°
• β: 94.21 ± 0.16°
• γ: 99.01 ± 0.14°
• Cell volume: 757 ± 2 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: 0.0715
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes