Information card for entry 2213504

Structure parameters

• Chemical name: 1-(Acetonyl)-3-(2-thienylmethyl)-4-(4H-1,2,4-triazol-4-yl)-1H- 1,2,4-triazol-5(4H)-one
• Formula: C12 H12 N6 O2 S
• Calculated formula: C12 H12 N6 O2 S
• SMILES: CC(=O)Cn1nc(n(c1=O)n1cnnc1)Cc1cccs1
• Title of publication: 1-(Acetonyl)-3-(2-thienylmethyl)-4-(4<i>H</i>-1,2,4-triazol-4-yl)-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; Vázquez-López, Ezequiel M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2774 - o2775
• a: 5.8357 ± 0.0008 Å
• b: 32.084 ± 0.004 Å
• c: 7.4958 ± 0.001 Å
• α: 90°
• β: 95.087 ± 0.003°
• γ: 90°
• Cell volume: 1397.9 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.815
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes