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Information card for entry 2022818
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| Coordinates | 2022818.cif |
|---|---|
| Structure factors | 2022818.hkl |
| Original IUCr paper | HTML |
| Common name | Trihexyphenidylium 4-bromobenzoate |
|---|---|
| Chemical name | 1-(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)piperidin-1-ium 4-bromobenzoate |
| Formula | C27 H36 Br N O3 |
| Calculated formula | C27 H36 Br N O3 |
| 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 | 6.2422 ± 0.0004 Å |
| b | 17.8126 ± 0.0014 Å |
| c | 21.9938 ± 0.0019 Å |
| α | 90° |
| β | 97.345 ± 0.003° |
| γ | 90° |
| Cell volume | 2425.4 ± 0.3 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0712 |
| Weighted residual factors for all reflections included in the refinement | 0.0737 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| 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. |
2022818.cif 2022818.hkl |
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