Information card for entry 2239904

Structure parameters

• Chemical name: 4-[(<i>E</i>)-(4-chlorobenzylidene)amino]-3-(2-methylbenzyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C17 H15 Cl N4 S
• Calculated formula: C17 H15 Cl N4 S
• SMILES: S=C1N(/N=C/c2ccc(Cl)cc2)C(=NN1)Cc1ccccc1C
• Title of publication: Crystal structure of 4-[(<i>E</i>)-(4-chlorobenzylidene)amino]-3-(2-methylbenzyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Kamni; Sarojini, B. K.; Manjula, P. S.; Narayana, B.; Anthal, Sumati; Kant, Rajni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o1015 - o1016
• a: 13.4821 ± 0.0009 Å
• b: 6.8479 ± 0.0004 Å
• c: 18.4895 ± 0.0012 Å
• α: 90°
• β: 100.443 ± 0.006°
• γ: 90°
• Cell volume: 1678.75 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes