Information card for entry 2236656

Structure parameters

• Chemical name: 5-Amino-3-(4<i>H</i>-1,2,4-triazol-4-yl)-1<i>H</i>-1,2,4-triazole
• Formula: C4 H5 N7
• Calculated formula: C4 H5 N7
• SMILES: Nc1[nH]nc(n1)n1cnnc1
• Title of publication: 5-Amino-3-(4<i>H</i>-1,2,4-triazol-4-yl)-1<i>H</i>-1,2,4-triazole
• Authors of publication: Liu, Bing; Tomé, João P. C.; Cunha-Silva, Luís; Almeida Paz, Filipe A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2700 - o2701
• a: 13.765 ± 0.003 Å
• b: 5.9378 ± 0.0012 Å
• c: 16.635 ± 0.004 Å
• α: 90°
• β: 112.914 ± 0.012°
• γ: 90°
• Cell volume: 1252.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1635
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.2255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes