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Information card for entry 2242921
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| Coordinates | 2242921.cif |
|---|---|
| Structure factors | 2242921.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | BR4TN |
|---|---|
| Chemical name | 2,3,5,6-Tetrabromoterephthalonitrile |
| Formula | C8 Br4 N2 |
| Calculated formula | C8 Br4 N2 |
| SMILES | Brc1c(C#N)c(Br)c(Br)c(C#N)c1Br |
| Title of publication | Crystal structure of 2,3,5,6-tetrabromoterephthalodinitrile |
| Authors of publication | Noland, Wayland E.; Schneerer, Andrew K.; Raberge, Emilie J.; Tritch, Kenneth J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 703 - 706 |
| a | 7.85 ± 0.0006 Å |
| b | 9.833 ± 0.0008 Å |
| c | 6.754 ± 0.0006 Å |
| α | 90° |
| β | 90.202 ± 0.004° |
| γ | 90° |
| Cell volume | 521.33 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.0324 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0705 |
| Weighted residual factors for all reflections included in the refinement | 0.0723 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
2242921.cif 2242921.hkl |
| 214795 | 2019-04-26 | cif/ hkl/ Adding structures of 2242921 via cif-deposit CGI script. |
2242921.cif 2242921.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.