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Information card for entry 2100137
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| Coordinates | 2100137.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | bis-rac-1-Phenylethylammonium (R,R)-tartrate(2-) |
|---|---|
| Formula | C20 H28 N2 O6 |
| Calculated formula | C20 H28 N2 O6 |
| SMILES | O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].c1(ccccc1)[C@@H](C)[NH3+].c1(ccccc1)[C@H](C)[NH3+] |
| Title of publication | Supramolecular structures of 1-phenylethylammonium tartrates |
| Authors of publication | Turkington, David E.; MacLean, Elizabeth J.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 1 |
| Pages of publication | 103 - 114 |
| a | 8.3381 ± 0.0014 Å |
| b | 22.738 ± 0.004 Å |
| c | 10.819 ± 0.0018 Å |
| α | 90° |
| β | 90.12 ± 0.003° |
| γ | 90° |
| Cell volume | 2051.2 ± 0.6 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 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 | 0.0558 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1499 |
| Weighted residual factors for all reflections included in the refinement | 0.1514 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.163 |
| Diffraction radiation wavelength | 0.69 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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