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Information card for entry 2243591
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| Coordinates | 2243591.cif |
|---|---|
| Structure factors | 2243591.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Melaminium cyanoacetate monohydrate |
|---|---|
| Chemical name | 2,4,6-Triamino-1,3,5-triazin-1-ium cyanoacetate monohydrate |
| Formula | C6 H11 N7 O3 |
| Calculated formula | C6 H11 N7 O3 |
| SMILES | c1([nH+]c(nc(n1)N)N)N.O=C([O-])CC#N.O |
| Title of publication | Crystal structure of melaminium cyanoacetate monohydrate |
| Authors of publication | Sigdel Regmi, Bhawani; Apblett, Allen; Powell, Douglas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 10 |
| Pages of publication | 1645 - 1648 |
| a | 4.6928 ± 0.0006 Å |
| b | 9.3881 ± 0.0013 Å |
| c | 22.918 ± 0.003 Å |
| α | 90° |
| β | 91.646 ± 0.003° |
| γ | 90° |
| Cell volume | 1009.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0735 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1123 |
| Weighted residual factors for all reflections included in the refinement | 0.1258 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243591.cif 2243591.hkl |
| 256384 | 2020-09-12 | cif/ hkl/ Adding structures of 2243591 via cif-deposit CGI script. |
2243591.cif 2243591.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.