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Information card for entry 2234363
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| Coordinates | 2234363.cif |
|---|---|
| Structure factors | 2234363.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Amino-3-carboxy-1<i>H</i>-1,2,4-triazol-4-ium nitrate monohydrate |
|---|---|
| Formula | C3 H7 N5 O6 |
| Calculated formula | C3 H7 N5 O6 |
| SMILES | O=N(=O)[O-].n1[nH+]c(N)[nH]c1C(=O)O.O |
| Title of publication | 5-Amino-3-carboxy-1<i>H</i>-1,2,4-triazol-4-ium nitrate monohydrate |
| Authors of publication | Berrah, Fadila; Bouchene, Rafika; Bouacida, Sofiane; Roisnel, Thierry |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1116 |
| a | 4.9934 ± 0.0013 Å |
| b | 6.7454 ± 0.0017 Å |
| c | 12.446 ± 0.003 Å |
| α | 97.572 ± 0.012° |
| β | 100.524 ± 0.013° |
| γ | 98.933 ± 0.013° |
| Cell volume | 401.59 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0478 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1025 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181265 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/43. |
2234363.cif 2234363.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234363.cif 2234363.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234363.cif 2234363.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234363.cif 2234363.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234363.cif 2234363.hkl |
| 55635 | 2012-05-05 | cif/ Adding structures of 2234363 via cif-deposit CGI script. |
2234363.cif |
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Users of the data should acknowledge the original authors of the
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