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Information card for entry 8105322
Preview
| Coordinates | 8105322.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H6 Br N O3 |
|---|---|
| Calculated formula | C6 H6 Br N O3 |
| SMILES | Brc1ccc(C(=O)O)nc1.O |
| Title of publication | The crystal structure of 5-bromopicolinic acid monohydrate, C6H6BrNO3 |
| Authors of publication | Cai, Bin; Zhu, Meng-En; Bai, Xin; Lin, Yan-Ru; Guo, Qian-Qian; Meng, Yu-Ning |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2020 |
| Journal volume | 235 |
| Journal issue | 4 |
| Pages of publication | 895 - 896 |
| a | 7.0407 ± 0.0005 Å |
| b | 7.1597 ± 0.0006 Å |
| c | 8.3808 ± 0.0007 Å |
| α | 75.844 ± 0.004° |
| β | 76.306 ± 0.004° |
| γ | 67.504 ± 0.004° |
| Cell volume | 373.61 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 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 | 0.0248 |
| Residual factor for significantly intense reflections | 0.0205 |
| Weighted residual factors for significantly intense reflections | 0.0516 |
| Weighted residual factors for all reflections included in the refinement | 0.0527 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275578 (current) | 2022-05-20 | cif/ Adding structures of 8105322 via cif-deposit CGI script. |
8105322.cif |
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Users of the data should acknowledge the original authors of the
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