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Information card for entry 2240860
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| Coordinates | 2240860.cif |
|---|---|
| Structure factors | 2240860.hkl |
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240860.cif 2240860.hkl |
| 139605 | 2015-06-25 | cif/ hkl/ Adding structures of 2240860 via cif-deposit CGI script. |
2240860.cif 2240860.hkl |
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Users of the data should acknowledge the original authors of the
structural data.