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Information card for entry 2244001
Preview
| Coordinates | 2244001.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (<i>S</i>)-<i>N</i>-Methyl-1-phenylethan-1-aminium chloride |
|---|---|
| Formula | C9 H14 Cl N |
| Calculated formula | C9 H14 Cl N |
| SMILES | [Cl-].[NH2+]([C@@H](C)c1ccccc1)C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (<i>S</i>)-<i>N</i>-methyl-1-phenylethan-1-aminium chloride |
| Authors of publication | Kirchhoff, Jan-Lukas; Brieger, Lukas; Strohmann, Carsten |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 6.7723 ± 0.0006 Å |
| b | 7.1806 ± 0.0005 Å |
| c | 20.542 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 998.94 ± 0.15 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0114 |
| Residual factor for significantly intense reflections | 0.011 |
| Weighted residual factors for significantly intense reflections | 0.0242 |
| Weighted residual factors for all reflections included in the refinement | 0.0244 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1409 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271964 (current) | 2022-01-08 | cif/ Adding structures of 2244001 via cif-deposit CGI script. |
2244001.cif |
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