Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4519449
Preview
| Coordinates | 4519449.cif |
|---|---|
| Structure factors | 4519449.hkl |
| Original paper (by DOI) | HTML |
| Common name | Paraquat Dichloride Hydrate |
|---|---|
| Chemical name | 1,1'-dimethyl-4,4'-bipyridin-1-ium bis(chloride) hydrate |
| Formula | C12 H19.26 Cl2 N2 O2.63 |
| Calculated formula | C12 H19.26 Cl2 N2 O2.631 |
| 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 | 9.1413 ± 0.0004 Å |
| b | 10.7906 ± 0.0005 Å |
| c | 15.999 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1578.14 ± 0.12 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1341 |
| Weighted residual factors for all reflections included in the refinement | 0.1371 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| 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 |
|---|---|---|---|
| 287198 (current) | 2023-11-01 | cif/ hkl/ Adding structures of 4519449 via cif-deposit CGI script. |
4519449.cif 4519449.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.