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Information card for entry 2021438
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| Coordinates | 2021438.cif |
|---|---|
| Structure factors | 2021438.hkl |
| Original IUCr paper | HTML |
| Common name | Promethazine hydrochloride oxalic acid |
|---|---|
| Chemical name | <i>N</i>,<i>N</i>-Dimethyl-1-(10<i>H</i>-phenothiazin-10-yl)propan-2-aminium chloride oxalic acid hemisolvate |
| Formula | C36 H44 Cl2 N4 O4 S2 |
| Calculated formula | C36 H44 Cl2 N4 O4 S2 |
| SMILES | c12ccccc1Sc1ccccc1N2CC([NH+](C)C)C.OC(=O)C(=O)O.[Cl-].c12ccccc1Sc1ccccc1N2CC([NH+](C)C)C.[Cl-] |
| Title of publication | Succinic, fumaric, adipic and oxalic acid cocrystals of promethazine hydrochloride |
| Authors of publication | Borodi, Gheorghe; Turza, Alexandru; Onija, Oana; Bende, Attila |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| Pages of publication | 107 - 119 |
| a | 10.5507 ± 0.0002 Å |
| b | 12.4382 ± 0.0002 Å |
| c | 14.2966 ± 0.0003 Å |
| α | 90° |
| β | 100.445 ± 0.002° |
| γ | 90° |
| Cell volume | 1845.08 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0419 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.1057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219800 (current) | 2019-10-28 | cif/2 Fixing Z values and formulae |
2021438.cif 2021438.hkl |
| 213934 | 2019-03-03 | cif/ Updating files of 2021435, 2021436, 2021437, 2021438, 2021439 Original log message: Adding full bibliography for 2021435--2021439.cif. |
2021438.cif 2021438.hkl |
| 213220 | 2019-01-19 | cif/ hkl/ Adding structures of 2021435, 2021436, 2021437, 2021438, 2021439 via cif-deposit CGI script. |
2021438.cif 2021438.hkl |
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Users of the data should acknowledge the original authors of the
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