Information card for entry 2224937

Structure parameters

• Chemical name: 1-Benzoylmethyl-3-(2-thienylmethyl)-4-(2-thienylmethyleneamino)- 1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Formula: C20 H16 N4 O2 S2
• Calculated formula: C20 H16 N4 O2 S2
• SMILES: O=C(c1ccccc1)Cn1nc(n(c1=O)/N=C/c1cccs1)Cc1cccs1
• Title of publication: 1-Benzoylmethyl-3-(2-thienylmethyl)-4-(2-thienylmethyleneamino)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Tanak, Hasan; Yavuz, Metin; Lagap, Zeliha; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o301
• a: 25.287 ± 0.003 Å
• b: 5.5347 ± 0.0004 Å
• c: 28.281 ± 0.002 Å
• α: 90°
• β: 102.43 ± 0.007°
• γ: 90°
• Cell volume: 3865.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0729
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes