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Information card for entry 8104696
Preview
| Coordinates | 8104696.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H9 I N2 O3 |
|---|---|
| Calculated formula | C6 H9 I N2 O3 |
| SMILES | C(=O)(c1ccc(N)[nH+]c1)O.[I-].O |
| Title of publication | The crystal structure of 2-amino-5-carboxypyridin-1-ium iodide monohydrate, C6H9IN2O3 |
| Authors of publication | Zeng, Yan; Du, Chao-Jun |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 4 |
| Pages of publication | 735 - 736 |
| a | 9.3654 ± 0.0002 Å |
| b | 8.0312 ± 0.0002 Å |
| c | 12.7668 ± 0.0003 Å |
| α | 90° |
| β | 107.825 ± 0.001° |
| γ | 90° |
| Cell volume | 914.16 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| 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 | 0.0182 |
| Residual factor for significantly intense reflections | 0.0156 |
| Weighted residual factors for significantly intense reflections | 0.0347 |
| Weighted residual factors for all reflections included in the refinement | 0.0354 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273557 (current) | 2022-03-09 | cif/ Adding structures of 8104696 via cif-deposit CGI script. |
8104696.cif |
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