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Information card for entry 2020825
Preview
| Coordinates | 2020825.cif |
|---|---|
| Structure factors | 2020825.hkl |
| Original IUCr paper | HTML |
| Common name | Acridine‒1,3,5-trifluoro-2,4,6-triiodobenzene (1/1) |
|---|---|
| Chemical name | Dibenzo[<i>b</i>,<i>e</i>]pyridine‒1,3,5-trifluoro-2,4,6-triiodobenzene (1/1) |
| Formula | C19 H9 F3 I3 N |
| Calculated formula | C19 H9 F3 I3 N |
| SMILES | Ic1c(F)c(I)c(F)c(I)c1F.n1c2c(cccc2)cc2c1cccc2 |
| 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 | 10.5079 ± 0.0004 Å |
| b | 12.5632 ± 0.0005 Å |
| c | 15.1563 ± 0.0006 Å |
| α | 90° |
| β | 102.49 ± 0.002° |
| γ | 90° |
| Cell volume | 1953.47 ± 0.13 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 | 0.0237 |
| Residual factor for significantly intense reflections | 0.0219 |
| Weighted residual factors for significantly intense reflections | 0.0525 |
| Weighted residual factors for all reflections included in the refinement | 0.0538 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
2020825.cif 2020825.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.