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Information card for entry 8106559
Preview
| Coordinates | 8106559.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H16 F I N2 |
|---|---|
| Calculated formula | C19 H16 F I N2 |
| SMILES | [I-].n1(c([n+](C)c2c3c(ccc2)cccc13)c1ccc(F)cc1)C |
| Title of publication | Crystal structure of 2-(4-fluorophenyl)-1,3-dimethyl-1H-perimidin-3-ium iodide, C19H16FIN2 |
| Authors of publication | Li, Zhong-Yan; Zhang, Min; Yuan, Xian-You; Yuan, Lin |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 3 |
| Pages of publication | 429 - 430 |
| a | 15.1714 ± 0.0003 Å |
| b | 14.061 ± 0.0003 Å |
| c | 15.9365 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3399.65 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0374 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0732 |
| Weighted residual factors for all reflections included in the refinement | 0.0787 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280535 (current) | 2023-01-23 | cif/ Adding structures of 8106559 via cif-deposit CGI script. |
8106559.cif |
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Users of the data should acknowledge the original authors of the
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