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Information card for entry 2243719
Preview
| Coordinates | 2243719.cif |
|---|---|
| Structure factors | 2243719.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1,3-Dimethyl-2-(pyridin-2-yl)-1<i>H</i>-perimidinium iodide |
|---|---|
| Formula | C18 H16 I N3 |
| Calculated formula | C18 H16 I N3 |
| SMILES | [I-].n1(c(c2ccccn2)[n+](c2c3c1cccc3ccc2)C)C |
| Title of publication | Synthesis and comparative structural study of 2-(pyridin-2-yl)-1<i>H</i>-perimidine and its mono- and di-<i>N</i>-methylated analogues |
| Authors of publication | Kalle, Paulina; Tatarin, Sergei V.; Zakharov, Alexander Yu.; Kiseleva, Marina A.; Bezzubov, Stanislav I. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 2 |
| Pages of publication | 96 - 100 |
| a | 9.8821 ± 0.0002 Å |
| b | 9.7125 ± 0.0002 Å |
| c | 17.9839 ± 0.0004 Å |
| α | 90° |
| β | 103.676 ± 0.001° |
| γ | 90° |
| Cell volume | 1677.16 ± 0.06 Å3 |
| Cell temperature | 230 K |
| Ambient diffraction temperature | 230 K |
| Number of distinct elements | 4 |
| 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 | 0.0325 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0643 |
| Weighted residual factors for all reflections included in the refinement | 0.0666 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 260884 (current) | 2021-01-09 | cif/ hkl/ Adding structures of 2243717, 2243718, 2243719 via cif-deposit CGI script. |
2243719.cif 2243719.hkl |
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Users of the data should acknowledge the original authors of the
structural data.