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Information card for entry 2239780
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| Coordinates | 2239780.cif |
|---|---|
| Structure factors | 2239780.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,3,5,6-Tetrakis(bromomethyl)pyrazine |
|---|---|
| Formula | C8 H8 Br4 N2 |
| Calculated formula | C8 H8 Br4 N2 |
| SMILES | BrCc1c(CBr)nc(CBr)c(CBr)n1 |
| Title of publication | Crystal structure of a tetrakis-substituted pyrazine compound: 2,3,5,6-tetrakis(bromomethyl)pyrazine |
| Authors of publication | Assoumatine, Tokouré; Stoeckli-Evans, Helen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| Pages of publication | 51 - 53 |
| a | 9.6858 ± 0.0004 Å |
| b | 9.6858 ± 0.0004 Å |
| c | 26.5116 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2487.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0951 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.843 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239780.cif 2239780.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239780.cif 2239780.hkl |
| 181316 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/97. |
2239780.cif 2239780.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239780.cif 2239780.hkl |
| 120569 | 2014-07-19 | cif/ hkl/ Adding structures of 2239780 via cif-deposit CGI script. |
2239780.cif 2239780.hkl |
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Users of the data should acknowledge the original authors of the
structural data.