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Information card for entry 8105170
Preview
| Coordinates | 8105170.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H4 Br N O2 |
|---|---|
| Calculated formula | C6 H4 Br N O2 |
| SMILES | Brc1cc(C(=O)O)ccn1 |
| Title of publication | The crystal structure of 2-bromoisonicotinic acid, C6H4BrNO2 |
| Authors of publication | Jia, Hua-Li; Zhou, Juan; Wang, Xin; Zhao, Hui; Feng, Bo-Fang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2020 |
| Journal volume | 235 |
| Journal issue | 3 |
| Pages of publication | 555 - 556 |
| a | 11.9715 ± 0.0014 Å |
| b | 7.5753 ± 0.0007 Å |
| c | 7.4498 ± 0.0008 Å |
| α | 90° |
| β | 102.302 ± 0.004° |
| γ | 90° |
| Cell volume | 660.09 ± 0.12 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 | 0.0438 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0582 |
| Weighted residual factors for all reflections included in the refinement | 0.0635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0345 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275103 (current) | 2022-05-06 | cif/ Adding structures of 8105170 via cif-deposit CGI script. |
8105170.cif |
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