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Information card for entry 8105692
Preview
| Coordinates | 8105692.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H9 Br Cl N O |
|---|---|
| Calculated formula | C12 H9 Br Cl N O |
| SMILES | Brc1ccc(COc2nc(Cl)ccc2)cc1 |
| Title of publication | Crystal structure of 2-(4-bromobenzyloxy)-6-chloropyridine, C12H9BrClNO |
| Authors of publication | Lu, Zhi-Qiang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 3 |
| Pages of publication | 345 - 346 |
| a | 4.3665 ± 0.0003 Å |
| b | 22.5576 ± 0.0017 Å |
| c | 12.1286 ± 0.001 Å |
| α | 90° |
| β | 99.028 ± 0.007° |
| γ | 90° |
| Cell volume | 1179.84 ± 0.16 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1288 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.1244 |
| Weighted residual factors for all reflections included in the refinement | 0.1451 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277376 (current) | 2022-08-24 | cif/ Adding structures of 8105692 via cif-deposit CGI script. |
8105692.cif |
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Users of the data should acknowledge the original authors of the
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