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Information card for entry 2311139
Preview
| Coordinates | 2311139.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Aminomethylpyrimidiniumphosphate |
|---|---|
| Chemical name | 2-Amino-4-methylpyrimidinium dihydrogen phosphate |
| Formula | C5 H10 N3 O4 P |
| Calculated formula | C5 H10 N3 O4 P |
| SMILES | Nc1nc(cc[nH+]1)C.P(=O)(O)(O)[O-] |
| Title of publication | 2-Amino-4-methyl-pyrimidinium dihydrogen phosphate. |
| Authors of publication | Thomas, Sajesh P.; Sunkari, Jyothi |
| Journal of publication | Acta crystallographica. Section E, Structure reports online |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | Pt 4 |
| Pages of publication | o529 |
| a | 6.172 ± 0.0002 Å |
| b | 7.5616 ± 0.0003 Å |
| c | 9.9216 ± 0.0004 Å |
| α | 100.562 ± 0.003° |
| β | 99.821 ± 0.003° |
| γ | 102.279 ± 0.004° |
| Cell volume | 434.07 ± 0.03 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.034 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0865 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311139.cif |
| 245611 | 2019-12-25 | cif/ Adding structures of 2311139 via cif-deposit CGI script. |
2311139.cif |
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Users of the data should acknowledge the original authors of the
structural data.