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Information card for entry 8104608
Preview
| Coordinates | 8104608.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H4 Br N O2 |
|---|---|
| Calculated formula | C6 H4 Br N O2 |
| SMILES | Brc1c(C(=O)O)nccc1 |
| Title of publication | The crystal structure of 3-bromopicolinic acid, C6H4BrNO2 |
| Authors of publication | Huang, Guang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 6 |
| Pages of publication | 1363 - 1365 |
| a | 14.3975 ± 0.0012 Å |
| b | 7.5773 ± 0.0007 Å |
| c | 12.25 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1336.4 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 149.99 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0387 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0505 |
| Weighted residual factors for all reflections included in the refinement | 0.0536 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273156 (current) | 2022-02-25 | cif/ Adding structures of 8104608 via cif-deposit CGI script. |
8104608.cif |
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