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Information card for entry 2242838
Preview
| Coordinates | 2242838.cif |
|---|---|
| Structure factors | 2242838.hkl |
| Original IUCr paper | HTML |
| Common name | [3-(2-Chloro-9<i>H</i>-thioxanthen-9-yl)propyl]dimethylammonium hydrogen bis(3,5-dinitrobenzoate) |
|---|---|
| Chemical name | (<i>Z</i>)-3-(2-Chloro-9<i>H</i>-thioxanthen-9-yl)-<i>N</i>,<i>N</i>-dimethylpropan-1-aminium hydrogen bis(3,5-dinitrobenzoate) |
| Formula | C32 H26 Cl N5 O12 S |
| Calculated formula | C32 H26 Cl N5 O12 S |
| SMILES | [NH+](CC/C=C1/c2c(cccc2)Sc2ccc(cc12)Cl)(C)C.c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)[O-].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 | 11.3454 ± 0.0008 Å |
| b | 24.3857 ± 0.0016 Å |
| c | 11.6098 ± 0.0008 Å |
| α | 90° |
| β | 93.691 ± 0.001° |
| γ | 90° |
| Cell volume | 3205.4 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
2242838.cif 2242838.hkl |
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