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Information card for entry 2242837
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| Coordinates | 2242837.cif |
|---|---|
| Structure factors | 2242837.hkl |
| Original IUCr paper | HTML |
| Common name | Trihexyphenidylium 3,5-dinitrobenzoate |
|---|---|
| Chemical name | 1-(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)piperidin-1-ium 3,5-dinitrobenzoate |
| Formula | C27 H35 N3 O7 |
| Calculated formula | C27 H35 N3 O7 |
| SMILES | C(O)(CC[NH+]1CCCCC1)(c1ccccc1)C1CCCCC1.c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)[O-] |
| Title of publication | Co-crystallization of 3,5-dinitrobenzoic acid with two antipsychotic agents: a simple 1:1 salt with trihexyphenidyl and a 1:2 acid salt containing a very short O—H···O hydrogen bond with chlorprothixene |
| Authors of publication | Shaibah, Mohammed A. E.; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Furuya, Tetsundo; Haraguchi, Tomoyuki; Akitsu, Takashiro; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| Pages of publication | 292 - 298 |
| a | 11.2743 ± 0.0012 Å |
| b | 11.2898 ± 0.0012 Å |
| c | 12.6478 ± 0.0013 Å |
| α | 111.923 ± 0.001° |
| β | 114.325 ± 0.001° |
| γ | 95.903 ± 0.001° |
| Cell volume | 1296.6 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0459 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213443 (current) | 2019-02-02 | cif/ hkl/ Adding structures of 2242837, 2242838 via cif-deposit CGI script. |
2242837.cif 2242837.hkl |
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