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Information card for entry 1569282
Preview
| Coordinates | 1569282.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H Br N4 S2 |
|---|---|
| Calculated formula | C6 H Br N4 S2 |
| SMILES | Brc1c2nnsc2cc2nnsc12 |
| Title of publication | Benzo[1,2-<i>d</i>:4,5-<i>d</i>']bis([1,2,3]thiadiazole) and Its Bromo Derivatives: Molecular Structure and Reactivity. |
| Authors of publication | Chmovzh, Timofey N.; Alekhina, Daria A.; Kudryashev, Timofey A.; Aysin, Rinat R.; Korlyukov, Alexander A.; Rakitin, Oleg A. |
| Journal of publication | International journal of molecular sciences |
| Year of publication | 2023 |
| Journal volume | 24 |
| Journal issue | 10 |
| Pages of publication | 8835 |
| a | 12.5976 ± 0.0003 Å |
| b | 9.2941 ± 0.0002 Å |
| c | 6.9912 ± 0.0002 Å |
| α | 90° |
| β | 103.562 ± 0.003° |
| γ | 90° |
| Cell volume | 795.73 ± 0.04 Å3 |
| Cell temperature | 99.97 ± 0.18 K |
| Ambient diffraction temperature | 99.97 ± 0.18 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 | 0.0361 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0653 |
| Weighted residual factors for all reflections included in the refinement | 0.0675 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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 |
|---|---|---|---|
| 284357 (current) | 2023-06-05 | cif/ Adding structures of 1569282 via cif-deposit CGI script. |
1569282.cif |
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Users of the data should acknowledge the original authors of the
structural data.