Information card for entry 2204940

Structure parameters

• Chemical name: 4-Ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione
• Formula: C10 H11 N3 O S
• Calculated formula: C10 H11 N3 O S
• SMILES: S=C1NN=C(N1CC)c1c(O)cccc1
• Title of publication: 4-Ethyl-5-(2-hydroxyphenyl)-2<i>H</i>-1,2,4-triazole-3(4<i>H</i>)-thione
• Authors of publication: Dege, Necmi; Özdemir, Namık; Çetin, Ahmet; Cansız, Ahmet; Şekerci, Memet; Dinçer, Muharrem
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o17 - o19
• a: 9.7879 ± 0.0008 Å
• b: 7.9071 ± 0.0005 Å
• c: 13.8045 ± 0.001 Å
• α: 90°
• β: 102.266 ± 0.006°
• γ: 90°
• Cell volume: 1043.99 ± 0.13 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: 0.0361
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes