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Information card for entry 2020111
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| Coordinates | 2020111.cif |
|---|---|
| Structure factors | 2020111.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | (<i>S</i>)-Amphetamine hydrobromide |
|---|---|
| Chemical name | (2<i>S</i>)-1-Phenylpropan-2-aminium bromide |
| Formula | C9 H14 Br N |
| Calculated formula | C9 H14 Br N |
| SMILES | [Br-].[NH3+][C@@H](C)Cc1ccccc1 |
| Title of publication | The hydrochloride and hydrobromide salt forms of (S)-amphetamine |
| Authors of publication | Dennany, Lynn; Kennedy, Alan R.; Walker, Brandon |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| a | 5.2366 ± 0.0004 Å |
| b | 8.4264 ± 0.0005 Å |
| c | 11.3895 ± 0.0008 Å |
| α | 90° |
| β | 94.079 ± 0.002° |
| γ | 90° |
| Cell volume | 501.3 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.02 |
| Residual factor for significantly intense reflections | 0.0197 |
| Weighted residual factors for significantly intense reflections | 0.0513 |
| Weighted residual factors for all reflections included in the refinement | 0.0515 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020111.cif 2020111.hkl |
| 181871 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/01 |
2020111.cif 2020111.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2020111.cif 2020111.hkl |
| 158193 | 2015-09-21 | cif/ hkl/ Adding structures of 2020110, 2020111 via cif-deposit CGI script. |
2020111.cif 2020111.hkl |
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Users of the data should acknowledge the original authors of the
structural data.