Information card for entry 2211388

Structure parameters

• Chemical name: 4-[(4-Chlorobenzylidene)amino]-3-(3-hydroxypropyl)-1,2,4-triazole-5-thione
• Formula: C12 H13 Cl N4 O S
• Calculated formula: C12 H13 Cl N4 O S
• SMILES: Clc1ccc(cc1)/C=N/N1C(=S)NN=C1CCCO
• Title of publication: 4-[(4-Chlorobenzylidene)amino]-3-(3-hydroxypropyl)-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Kai-huang Zou; Li-Xue Zhang; Jian-Yu Jin; Hong-Ping Xiao; Kang Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5773 - o5774
• a: 6.188 ± 0.0006 Å
• b: 7.5476 ± 0.0007 Å
• c: 14.6378 ± 0.0014 Å
• α: 91.61 ± 0.002°
• β: 97.999 ± 0.002°
• γ: 95.695 ± 0.002°
• Cell volume: 673.05 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes