Information card for entry 2209386

Structure parameters

• Chemical name: 4-(2-Pyridylmethyleneamino)-3-(2-thienylmethyl)-1H-1,2,4-triazol-5(4H)-one
• Formula: C13 H11 N5 O S
• Calculated formula: C13 H11 N5 O S
• SMILES: c1ccc(CC2=NNC(=O)N2/N=C/c2ccccn2)s1
• Title of publication: 4-(2-Pyridylmethyleneamino)-3-(2-thienylmethyl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Yılmaz, Isıl; Arslan, N. Burcu; Kazak, Canan; Sancak, Kemal; Unver, Yasemin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o3067 - o3068
• a: 5.6726 ± 0.0004 Å
• b: 18.3669 ± 0.0011 Å
• c: 12.569 ± 0.0009 Å
• α: 90°
• β: 92.651 ± 0.006°
• γ: 90°
• Cell volume: 1308.14 ± 0.15 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes