Information card for entry 2214760

Structure parameters

• Chemical name: 1-acetonyl-4-(2,5-dimethyl-4H-\ 1,2,4-triazol-4-yl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-5(4H)-one
• Formula: C14 H16 N6 O2 S
• Calculated formula: C14 H16 N6 O2 S
• SMILES: CC(=O)Cn1nc(n(c1=O)n1c(C)nnc1C)Cc1cccs1
• Title of publication: 1-Acetonyl-4-(2,5-dimethyl-4<i>H</i>-1,2,4-triazol-4-yl)-3-(2-thienylmethyl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Ustabaş, Reşat; Çoruh, Ufuk; Sancak, Kemal; Demirkan, Esra
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3443 - o3443
• a: 21.1928 ± 0.0016 Å
• b: 9.6058 ± 0.0006 Å
• c: 8.302 ± 0.0007 Å
• α: 90°
• β: 106.696 ± 0.006°
• γ: 90°
• Cell volume: 1618.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes