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Information card for entry 1569280
Preview
| Coordinates | 1569280.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 Br2 N4 S2 |
|---|---|
| Calculated formula | C6 Br2 N4 S2 |
| 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 | 16.1779 ± 0.0004 Å |
| b | 3.8873 ± 0.0001 Å |
| c | 16.1804 ± 0.0004 Å |
| α | 90° |
| β | 119.312 ± 0.003° |
| γ | 90° |
| Cell volume | 887.28 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 4 |
| 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 | 0.0392 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1055 |
| Weighted residual factors for all reflections included in the refinement | 0.1057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284355 (current) | 2023-06-05 | cif/ Adding structures of 1569280 via cif-deposit CGI script. |
1569280.cif |
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Users of the data should acknowledge the original authors of the
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