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Information card for entry 2021816
Preview
| Coordinates | 2021816.cif |
|---|---|
| Structure factors | 2021816.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>DL</i>-Phenylglycinium trifluoromethanesulfonate monohydrate |
|---|---|
| Formula | C9 H12 F3 N O6 S |
| Calculated formula | C9 H12 F3 N O6 S |
| SMILES | S(=O)(=O)([O-])C(F)(F)F.OC(=O)C([NH3+])c1ccccc1.O |
| Title of publication | The dehydration process in the <small>DL</small>-phenylglycinium trifluoromethanesulfonate monohydrate crystal revealed by XRD, vibrational and DSC studies |
| Authors of publication | Wołoszyn, Łukasz; Ilczyszyn, Maria M.; Kinzhybalo, Vasyl |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 12 |
| a | 18.804 ± 0.005 Å |
| b | 5.792 ± 0.002 Å |
| c | 24.523 ± 0.006 Å |
| α | 90° |
| β | 92.57 ± 0.03° |
| γ | 90° |
| Cell volume | 2668.2 ± 1.3 Å3 |
| Cell temperature | 100 ± 0.11 K |
| Ambient diffraction temperature | 100 ± 0.11 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0739 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.1442 |
| Weighted residual factors for all reflections included in the refinement | 0.1526 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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 |
|---|---|---|---|
| 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. |
2021816.cif 2021816.hkl |
| 227693 | 2019-11-13 | cif/ hkl/ Adding structures of 2021816, 2021817 via cif-deposit CGI script. |
2021816.cif 2021816.hkl |
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Users of the data should acknowledge the original authors of the
structural data.