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Information card for entry 2229915
Preview
| Coordinates | 2229915.cif |
|---|---|
| Structure factors | 2229915.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(5-amino-3-carboxy-1<i>H</i>-1,2,4-triazol-4-ium) sulfate dihydrate |
|---|---|
| Formula | C6 H14 N8 O10 S |
| Calculated formula | C6 H14 N8 O10 S |
| SMILES | C(=O)(c1n[nH]c([nH+]1)N)O.O=S(=O)([O-])[O-].O.C(=O)(c1n[nH]c([nH+]1)N)O.O |
| Title of publication | Bis(5-amino-3-carboxy-1<i>H</i>-1,2,4-triazol-4-ium) sulfate dihydrate |
| Authors of publication | Ouakkaf, Amira; Berrah, Fadila; Bouacida, Sofiane; Roisnel, Thierry |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1171 - o1172 |
| a | 19.435 ± 0.0009 Å |
| b | 5.8467 ± 0.0002 Å |
| c | 13.3343 ± 0.0006 Å |
| α | 90° |
| β | 109.981 ± 0.002° |
| γ | 90° |
| Cell volume | 1423.98 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0319 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0748 |
| Weighted residual factors for all reflections included in the refinement | 0.077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229915.cif 2229915.hkl |
| 181220 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/99. |
2229915.cif 2229915.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229915.cif 2229915.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229915.cif 2229915.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. | 2229915.cif 2229915.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229915.cif 2229915.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229915.cif 2229915.hkl |
| 19966 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229915 via cif-deposit CGI script. |
2229915.cif |
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Users of the data should acknowledge the original authors of the
structural data.