Information card for entry 2204050

Structure parameters

• Chemical name: 5-(2-Hydroxyphenyl)-4-(p-tolyl)-2,4-dihydro-1,2,4-triazole-3-thione
• Formula: C15 H13 N3 O S
• Calculated formula: C15 H13 N3 O S
• SMILES: S=C1N(C(=NN1)c1c(O)cccc1)c1ccc(cc1)C
• Title of publication: 5-(2-Hydroxyphenyl)-4-(p-tolyl)-2,4-dihydro-1,2,4-triazole-3-thione
• Authors of publication: Genç, Sadık; Dege, Necmi; Çetin, Ahmet; Cansız, Ahmet; Şekerci, Memet; Dinçer, Muharrem
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1339 - o1341
• a: 26.524 ± 0.003 Å
• b: 11.3288 ± 0.0018 Å
• c: 9.231 ± 0.0011 Å
• α: 90°
• β: 104.643 ± 0.009°
• γ: 90°
• Cell volume: 2683.7 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No