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Information card for entry 2242796
Preview
| Coordinates | 2242796.cif |
|---|---|
| Structure factors | 2242796.hkl |
| Original paper (by DOI) | HTML |
| Common name | 7-bromo-2,3-bis(thien-2-yl)pyrido[2,3-<i>b</i>]pyrazine |
|---|---|
| Chemical name | 7-Bromo-2,3-bis(thiophen-2-yl)pyrido[2,3-<i>b</i>]pyrazine |
| Formula | C15 H8 Br N3 S2 |
| Calculated formula | C15 H8 Br N3 S2 |
| SMILES | Brc1cc2nc(c3sccc3)c(nc2nc1)c1sccc1 |
| Title of publication | Crystal structures of 2,3-bis(thiophen-2-yl)pyrido[2,3-<i>b</i>]pyrazine and 7-bromo-2,3-bis(thiophen-2-yl)pyrido[2,3-<i>b</i>]pyrazine |
| Authors of publication | Popek, Rafal; Crundwell, Guy |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 89 - 93 |
| a | 5.8336 ± 0.0002 Å |
| b | 29.4731 ± 0.001 Å |
| c | 8.316 ± 0.0003 Å |
| α | 90° |
| β | 95.466 ± 0.003° |
| γ | 90° |
| Cell volume | 1423.3 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0596 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.11 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212657 (current) | 2018-12-19 | cif/ hkl/ Adding structures of 2242795, 2242796 via cif-deposit CGI script. |
2242796.cif 2242796.hkl |
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Users of the data should acknowledge the original authors of the
structural data.