Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4519486
Preview
| Coordinates | 4519486.cif |
|---|---|
| Structure factors | 4519486.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-{3-[3-(4-chlorophenyl)propoxy]propyl}piperidin-1-ium 1-{3-[3-(4-methylphenyl)propoxy]propyl}piperidin-1-ium 0.54:0.46 chloride hydrate |
|---|---|
| Formula | C17.47 H29.05 Cl1.53 N O1.33 |
| Calculated formula | C17.465 H29.051 Cl1.535 N O1.328 |
| Title of publication | Exploring Polymorphism: Hydrochloride Salts of Pitolisant and Analogues |
| Authors of publication | Patel, Jessica; Leduc, Zachary; Numez Avila, Aaron Gabriel; Glover, Joseph A.; Wu, Kelin; Zhang, Yuxing; Zhang, Jing; Zhai, Xiaoting; Jing, Huize; Chen, Alex M.; Chartrand, Daniel; Maris, Thierry; Day, Graeme M.; Wuest, James D. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2024 |
| Journal volume | 24 |
| Pages of publication | 1268 - 1283 |
| a | 7.1036 ± 0.0005 Å |
| b | 8.3072 ± 0.0006 Å |
| c | 15.8675 ± 0.0012 Å |
| α | 90° |
| β | 97.601 ± 0.004° |
| γ | 90° |
| Cell volume | 928.13 ± 0.12 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0754 |
| Residual factor for significantly intense reflections | 0.0639 |
| Weighted residual factors for significantly intense reflections | 0.1736 |
| Weighted residual factors for all reflections included in the refinement | 0.1856 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| 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 |
|---|---|---|---|
| 291182 (current) | 2024-04-11 | cif/ hkl/ Adding structures of 4519486 via cif-deposit CGI script. |
4519486.cif 4519486.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.