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Information card for entry 2021500
Preview
| Coordinates | 2021500.cif |
|---|---|
| Structure factors | 2021500.hkl |
| Original IUCr paper | HTML |
| Common name | β-Alanine‒<i>DL</i>-tartaric acid (1/1) |
|---|---|
| Chemical name | β-Alaninium <i>DL</i>-tartarate |
| Formula | C7 H13 N O8 |
| Calculated formula | C7 H13 N O8 |
| SMILES | O[C@@H](C(=O)O)[C@@H](O)C(=O)O.O=C([O-])CC[NH3+].O[C@H](C(=O)O)[C@H](O)C(=O)O.O=C([O-])CC[NH3+] |
| Title of publication | Concomitant cocrystal and salt: no interconversion in the solid state |
| Authors of publication | Losev, Evgeniy A.; Boldyreva, Elena |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| a | 4.8745 ± 0.0003 Å |
| b | 9.4321 ± 0.0004 Å |
| c | 21.7086 ± 0.0011 Å |
| α | 90° |
| β | 102.948 ± 0.005° |
| γ | 90° |
| Cell volume | 972.71 ± 0.09 Å3 |
| Cell temperature | 250 K |
| Ambient diffraction temperature | 250 K |
| Number of distinct elements | 4 |
| 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 | 0.0694 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.0764 |
| Weighted residual factors for all reflections included in the refinement | 0.0834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213640 (current) | 2019-02-14 | cif/ hkl/ Adding structures of 2021489, 2021490, 2021491, 2021492, 2021493, 2021494, 2021495, 2021496, 2021497, 2021498, 2021499, 2021500, 2021501, 2021502, 2021503, 2021504, 2021505, 2021506, 2021507, 2021508 via cif-deposit CGI script. |
2021500.cif 2021500.hkl |
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Users of the data should acknowledge the original authors of the
structural data.