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Information card for entry 2020824
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| Coordinates | 2020824.cif |
|---|---|
| Structure factors | 2020824.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,3,5,6-Tetramethylpyrazine‒1,3,5-trifluoro-2,4,6-triiodobenzene (1/1) |
|---|---|
| Formula | C14 H12 F3 I3 N2 |
| Calculated formula | C14 H12 F3 I3 N2 |
| SMILES | c1(c(c(c(c(c1F)I)F)I)F)I.Cc1c(C)nc(c(C)n1)C |
| Title of publication | ^13^C and ^19^F solid-state NMR and X-ray crystallographic study of halogen-bonded frameworks featuring nitrogen-containing heterocycles |
| Authors of publication | Szell, Patrick M. J.; Gabriel, Shaina A.; Gill, Russell D. D.; Wan, Shirley Y. H.; Gabidullin, Bulat; Bryce, David L. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 157 - 167 |
| a | 7.9818 ± 0.0003 Å |
| b | 26.7046 ± 0.0009 Å |
| c | 9.222 ± 0.0003 Å |
| α | 90° |
| β | 115.398 ± 0.002° |
| γ | 90° |
| Cell volume | 1775.69 ± 0.11 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 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 | 0.0326 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0659 |
| Weighted residual factors for all reflections included in the refinement | 0.0674 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.185 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199103 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2020824, 2020825, 2020826 via cif-deposit CGI script. |
2020824.cif 2020824.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.