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Information card for entry 2242444
Preview
| Coordinates | 2242444.cif |
|---|---|
| Structure factors | 2242444.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,2,4,5-tetrabromobenzene |
|---|---|
| Chemical name | 1,2,4,5-tetrabromobenzene |
| Formula | C6 H2 Br4 |
| Calculated formula | C6 H2 Br4 |
| SMILES | Brc1c(Br)cc(Br)c(Br)c1 |
| Title of publication | Studying weak interactions in crystals at high pressures: when hardware matters |
| Authors of publication | Zakharov, Boris A.; Gal, Zoltan; Cruickshank, Dyanne; Boldyreva, Elena V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 613 - 619 |
| a | 3.9431 ± 0.0005 Å |
| b | 10.7566 ± 0.0018 Å |
| c | 9.964 ± 0.002 Å |
| α | 90° |
| β | 100.557 ± 0.015° |
| γ | 90° |
| Cell volume | 415.46 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.141 |
| Residual factor for significantly intense reflections | 0.0711 |
| Weighted residual factors for significantly intense reflections | 0.1412 |
| Weighted residual factors for all reflections included in the refinement | 0.1688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242444.cif 2242444.hkl |
| 207545 | 2018-04-30 | cif/ hkl/ Adding structures of 2242440, 2242441, 2242442, 2242443, 2242444, 2242445, 2242446, 2242447, 2242448 via cif-deposit CGI script. |
2242444.cif 2242444.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.