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Information card for entry 2022816
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| Coordinates | 2022816.cif |
|---|---|
| Structure factors | 2022816.hkl |
| Original IUCr paper | HTML |
| Common name | Trihexyphenidylium 4-nitrobenzoate |
|---|---|
| Chemical name | 1-(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)piperidin-1-ium 4-nitrobenzoate |
| Formula | C27 H36 N2 O5 |
| Calculated formula | C27 H36 N2 O5 |
| 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 | 6.2568 ± 0.0005 Å |
| b | 11.7542 ± 0.0014 Å |
| c | 16.9162 ± 0.0019 Å |
| α | 85.329 ± 0.003° |
| β | 79.534 ± 0.004° |
| γ | 87.785 ± 0.003° |
| Cell volume | 1219 ± 0.2 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0555 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1028 |
| Weighted residual factors for all reflections included in the refinement | 0.1074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| 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. |
2022816.cif 2022816.hkl |
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Users of the data should acknowledge the original authors of the
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