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Information card for entry 4519468
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| Coordinates | 4519468.cif |
|---|---|
| Structure factors | 4519468.hkl |
| Original paper (by DOI) | HTML |
| Common name | Paraquat Bromide Chloride 0.67:1.33 Trihydrate |
|---|---|
| Chemical name | 1,1'-dimethyl-4,4'-bipyridin-1-ium chloride bromide trihydrate |
| Formula | C12 H20 Br0.68 Cl1.33 N2 O3 |
| Calculated formula | C12 H20 Br0.674 Cl1.326 N2 O3 |
| 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 | 9.1756 ± 0.0003 Å |
| b | 16.2905 ± 0.0005 Å |
| c | 11.4825 ± 0.0003 Å |
| α | 90° |
| β | 109.322 ± 0.001° |
| γ | 90° |
| Cell volume | 1619.67 ± 0.08 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 6 |
| 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 | 0.0293 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.0702 |
| Weighted residual factors for all reflections included in the refinement | 0.0729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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 |
|---|---|---|---|
| 287217 (current) | 2023-11-01 | cif/ hkl/ Adding structures of 4519468 via cif-deposit CGI script. |
4519468.cif 4519468.hkl |
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