Information card for entry 2209226

Structure parameters

• Chemical name: 4-[(2-Hydroxybenzylidene)amino]-5-(2-thienylmethyl)-2H-1,2,4-triazol-3(4H)-one
• Formula: C14 H12 N4 O2 S
• Calculated formula: C14 H12 N4 O2 S
• SMILES: c1cccc(c1/C=N/N1C(=O)NN=C1Cc1cccs1)O
• Title of publication: 4-[(2-Hydroxybenzylidene)amino]-5-(2-thienylmethyl)-2<i>H</i>-1,2,4-triazol-3(4<i>H</i>)-one
• Authors of publication: Yılmaz, Isıl; Arslan, N. Burcu; Kazak, Canan; Sancak, Kemal; Er, Mustafa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2493 - o2494
• a: 5.5879 ± 0.0007 Å
• b: 9.2167 ± 0.0012 Å
• c: 14.3 ± 0.0019 Å
• α: 77.528 ± 0.01°
• β: 84.181 ± 0.011°
• γ: 77.29 ± 0.01°
• Cell volume: 700.36 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1339
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes