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Information card for entry 4519458
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| Coordinates | 4519458.cif |
|---|---|
| Structure factors | 4519458.hkl |
| Original paper (by DOI) | HTML |
| Common name | Paraquat Iodide Bromide 1.21:0.79 |
|---|---|
| Chemical name | 1,1'-dimethyl-4,4'-bipyridin-1-ium iodide bromide |
| Formula | C12 H14 Br0.79 I1.21 N2 |
| Calculated formula | C12 H14 Br0.792 I1.208 N2 |
| Title of publication | Adding a Pinch of Salt: Using Ionic Mixed-Crystal Seeds to Search for New Solid Forms |
| Authors of publication | Abdel Rahman Al Ahmad; Thierry Maris; Christian Pellerin; James D. Wuest |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2023 |
| Journal volume | 23 |
| Pages of publication | 7472 - 7481 |
| a | 6.0357 ± 0.0003 Å |
| b | 8.141 ± 0.0003 Å |
| c | 13.9228 ± 0.0006 Å |
| α | 90° |
| β | 95.912 ± 0.002° |
| γ | 90° |
| Cell volume | 680.48 ± 0.05 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0236 |
| Residual factor for significantly intense reflections | 0.0209 |
| Weighted residual factors for significantly intense reflections | 0.0512 |
| Weighted residual factors for all reflections included in the refinement | 0.0532 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287207 (current) | 2023-11-01 | cif/ hkl/ Adding structures of 4519458 via cif-deposit CGI script. |
4519458.cif 4519458.hkl |
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