Information card for entry 2240860

Structure parameters

• Chemical name: 5-Amino-4<i>H</i>-1,2,4-triazol-1-ium pyrazine-2-carboxylate
• Formula: C7 H8 N6 O2
• Calculated formula: C7 H8 N6 O2
• SMILES: n1c(cncc1)C(=O)[O-].n1[nH]c([nH+]c1)N
• Title of publication: Crystal structure of 5-amino-4<i>H</i>-1,2,4-triazol-1-ium pyrazine-2-carboxylate: an unexpected salt arising from the decarboxylation of both precursors
• Authors of publication: Fernandes, José A.; Liu, Bing; Tomé, João P. C.; Cunha-Silva, Luís; Almeida Paz, Filipe A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 840 - 843
• a: 7.0599 ± 0.0005 Å
• b: 12.1868 ± 0.0008 Å
• c: 10.8385 ± 0.0006 Å
• α: 90°
• β: 103.593 ± 0.004°
• γ: 90°
• Cell volume: 906.4 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1291
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes