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Information card for entry 8105127
Preview
| Coordinates | 8105127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H7 N O4 |
|---|---|
| Calculated formula | C8 H7 N O4 |
| SMILES | c1(c(cc(c[nH+]1)C)C(=O)O)C(=O)[O-] |
| Title of publication | The crystal structure of 3-carboxy-5-methylpyridin-1-ium-2-carboxylate, C8H7NO4 |
| Authors of publication | Zhu, Yuanliang; Ma, Jingwei; Li, Shaofeng; Cai, Bin |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2020 |
| Journal volume | 235 |
| Journal issue | 2 |
| Pages of publication | 419 - 420 |
| a | 14.1361 ± 0.001 Å |
| b | 15.8923 ± 0.0012 Å |
| c | 6.641 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1491.9 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 149.99 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0544 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274870 (current) | 2022-05-04 | cif/ Adding structures of 8105127 via cif-deposit CGI script. |
8105127.cif |
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