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Information card for entry 7229689
Preview
| Coordinates | 7229689.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,3,5-triazine-2,4,6-triamine (Z)-2-(4-carbamoylpyridin-1-ium-1-yl) -1,1-dihydroxybut-2-en-1-ideoate dihydrate |
|---|---|
| Formula | C13 H16 N8 O6 |
| Calculated formula | C13 H16 N8 O6 |
| SMILES | O=C([O-])/C=C(C(=O)[O-])\[n+]1ccc(cc1)C(=O)N.[nH+]1c(nc(nc1N)N)N.O |
| Title of publication | Formation of multi-component crystals with a series of pyridinium-carboxyacrylate zwitterions |
| Authors of publication | Lombard, Jean; Loots, Leigh; le Roex, Tanya; Haynes, Delia A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 1 |
| Pages of publication | 25 |
| a | 8.6886 ± 0.0003 Å |
| b | 8.9638 ± 0.0003 Å |
| c | 11.2137 ± 0.0004 Å |
| α | 94.473 ± 0.002° |
| β | 103.931 ± 0.002° |
| γ | 106.657 ± 0.001° |
| Cell volume | 801.88 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0567 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229689.cif |
| 228933 | 2019-11-17 | cif/ Updating files of 7229684, 7229685, 7229686, 7229687, 7229688, 7229689 Original log message: Adding full bibliography for 7229684--7229689.cif. |
7229689.cif |
| 204099 | 2017-12-09 | cif/ Adding structures of 7229684, 7229685, 7229686, 7229687, 7229688, 7229689 via cif-deposit CGI script. |
7229689.cif |
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Users of the data should acknowledge the original authors of the
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