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Information card for entry 8104771
Preview
| Coordinates | 8104771.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H8 Br Cl N2 O |
|---|---|
| Calculated formula | C13 H8 Br Cl N2 O |
| SMILES | Brc1c(O)c(cc(Cl)c1)c1nc2c([nH]1)cccc2 |
| Title of publication | The crystal structure of 2-(1H-benzimidazol-2-yl)-3-bromo-5-chlorophenol, C13H8BrClN2O |
| Authors of publication | Li, Weili; Yang, Bo |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 3 |
| Pages of publication | 577 - 578 |
| a | 11.7584 ± 0.0005 Å |
| b | 7.4336 ± 0.0003 Å |
| c | 14.1134 ± 0.0006 Å |
| α | 90° |
| β | 104.861 ± 0.002° |
| γ | 90° |
| Cell volume | 1192.35 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| 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 | 0.0403 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0742 |
| Weighted residual factors for all reflections included in the refinement | 0.0794 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273731 (current) | 2022-03-16 | cif/ Adding structures of 8104771 via cif-deposit CGI script. |
8104771.cif |
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