Information card for entry 2241346

Structure parameters

• Chemical name: (<i>E</i>)-3-(4-Hydroxybenzyl)-4-{[4-(methylsulfanyl)benzylidene]amino}-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C17 H16 N4 O S2
• Calculated formula: C17 H16 N4 O S2
• SMILES: S=C1NN=C(N1/N=C/c1ccc(SC)cc1)Cc1ccc(O)cc1
• Title of publication: Crystal structure of (<i>E</i>)-5-(4-hydroxybenzyl)-4-{[4-(methylsulfanyl)benzylidene]amino}-2,4-dihydro-3<i>H</i>-1,2,4-triazole-3-thione
• Authors of publication: Manjula, P. S.; Sarojini, B. K.; Narayana, B.; Byrappa, K.; Madan Kumar, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o982 - o983
• a: 7.739 ± 0.005 Å
• b: 28.161 ± 0.016 Å
• c: 7.945 ± 0.004 Å
• α: 90°
• β: 100.407 ± 0.011°
• γ: 90°
• Cell volume: 1703 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.072
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes