Information card for entry 2204149

Structure parameters

• Chemical name: 3-(2-Hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5(4H)-thione
• Formula: C14 H11 N3 O S
• Calculated formula: C14 H11 N3 O S
• SMILES: S=C1N(C(=NN1)c1c(O)cccc1)c1ccccc1
• Title of publication: 3-(2-Hydroxyphenyl)-4-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-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: 9
• Pages of publication: o1580 - o1582
• a: 5.7333 ± 0.0004 Å
• b: 19.1695 ± 0.0016 Å
• c: 11.6547 ± 0.0008 Å
• α: 90°
• β: 103.441 ± 0.006°
• γ: 90°
• Cell volume: 1245.82 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 150 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: 0.0534
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes