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Information card for entry 2238828
Preview
| Coordinates | 2238828.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(2,4,6-triamino-1,3,5-triazin-1-ium) 2-[bis(carboxylatomethyl)azaniumyl]acetate trihydrate |
|---|---|
| Formula | C12 H27 N13 O9 |
| Calculated formula | C12 H27 N13 O9 |
| SMILES | c1(nc([nH+]c(n1)N)N)N.c1(nc([nH+]c(n1)N)N)N.[NH+](CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-].O.O.O |
| Title of publication | Bis(2,4,6-triamino-1,3,5-triazin-1-ium) 2-[bis(carboxylatomethyl)azaniumyl]acetate trihydrate |
| Authors of publication | Hoxha, Kreshnik; Prior, Timothy J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1674 - o1675 |
| a | 6.7117 ± 0.0011 Å |
| b | 12.1495 ± 0.0019 Å |
| c | 13.102 ± 0.003 Å |
| α | 82.714 ± 0.015° |
| β | 89.252 ± 0.016° |
| γ | 83.238 ± 0.013° |
| Cell volume | 1052.4 ± 0.3 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 | 0.141 |
| Residual factor for significantly intense reflections | 0.0843 |
| Weighted residual factors for significantly intense reflections | 0.2137 |
| Weighted residual factors for all reflections included in the refinement | 0.2435 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238828.cif |
| 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. |
2238828.cif |
| 91253 | 2013-12-09 | cif/ Adding structures of 2238828 via cif-deposit CGI script. |
2238828.cif |
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Users of the data should acknowledge the original authors of the
structural data.