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Information card for entry 1546678
Preview
| Coordinates | 1546678.cif |
|---|---|
| Structure factors | 1546678.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5,7-Dibromo-8-methoxyquinoline |
|---|---|
| Formula | C10 H7 Br2 N O |
| Calculated formula | C10 H7 Br2 N O |
| SMILES | c1ccc2c(c(c(cc2Br)Br)OC)n1 |
| Title of publication | 5,7-Dibromo-8-methoxyquinoline |
| Authors of publication | Çelik, Ísmail; Ökten, Salih; Akkurt, Mehmet; Ersanlı, Cem Cüneyt; Çakmak, Osman; Özbakır, Rana |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | x170643 |
| a | 16.158 ± 0.003 Å |
| b | 3.996 ± 0.0006 Å |
| c | 17.551 ± 0.003 Å |
| α | 90° |
| β | 115.316 ± 0.005° |
| γ | 90° |
| Cell volume | 1024.4 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0456 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0532 |
| Weighted residual factors for all reflections included in the refinement | 0.0589 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546678.cif 1546678.hkl |
| 199272 | 2017-07-25 | cif/ hkl/ Adding structures of 1546678 via cif-deposit CGI script. |
1546678.cif 1546678.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.