Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022819
Preview
| Coordinates | 2022819.cif |
|---|---|
| Structure factors | 2022819.hkl |
| Original IUCr paper | HTML |
| Common name | Trihexyphenidylium thiophene-2-carboxylate hemihydrate |
|---|---|
| Chemical name | 1-(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)piperidin-1-ium thiophene-2-carboxylate hemihydrate |
| Formula | C50 H72 N2 O7 S2 |
| Calculated formula | C50 H72 N2 O7 S2 |
| Title of publication | Crystal structures of four organic salts of trihexyphenidyl at 90 K |
| Authors of publication | Vinaya,; Basavaraju, Yeriyur B.; Yathirajan, Hemmige S.; Parkin, Sean |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 8 |
| a | 6.2765 ± 0.0003 Å |
| b | 18.539 ± 0.0013 Å |
| c | 20.6383 ± 0.0014 Å |
| α | 89.71 ± 0.002° |
| β | 81.6 ± 0.002° |
| γ | 88.977 ± 0.002° |
| Cell volume | 2375.3 ± 0.3 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0617 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.091 |
| Weighted residual factors for all reflections included in the refinement | 0.1014 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285218 (current) | 2023-07-15 | cif/ hkl/ Adding structures of 2022816, 2022817, 2022818, 2022819 via cif-deposit CGI script. |
2022819.cif 2022819.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.