Information card for entry 2236182

Structure parameters

• Chemical name: 3-Amino-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione–4,4'-bipyridine (1/1)
• Formula: C12 H12 N6 S
• Calculated formula: C12 H12 N6 S
• SMILES: N1C(=S)NN=C1N.n1ccc(cc1)c1ccncc1
• Title of publication: 3-Amino-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione–4,4'-bipyridine (1/1)
• Authors of publication: Qiu, Qi-Ming; Jiang, Yu-Han; Huang, Xu; Jin, Qiong-Hua; Zhang, Cun-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2885
• a: 13.5151 ± 0.0012 Å
• b: 6.968 ± 0.0005 Å
• c: 16.5529 ± 0.0014 Å
• α: 90°
• β: 122.385 ± 0.002°
• γ: 90°
• Cell volume: 1316.39 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0608
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes