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Information card for entry 2242801
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| Coordinates | 2242801.cif |
|---|---|
| Structure factors | 2242801.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Benzylammonium phenylacetate |
|---|---|
| Formula | C15 H19 N O3 |
| Calculated formula | C15 H19 N O3 |
| SMILES | [O-]C(=O)Cc1ccccc1.O.[NH3+]Cc1ccccc1 |
| Title of publication | The crystal structures of benzylammonium phenylacetate and its hydrate |
| Authors of publication | Hess, David; Mayer, Peter |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| Pages of publication | 194 - 201 |
| a | 6.8235 ± 0.0007 Å |
| b | 7.8766 ± 0.0007 Å |
| c | 26.364 ± 0.002 Å |
| α | 90° |
| β | 93.218 ± 0.003° |
| γ | 90° |
| Cell volume | 1414.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0877 |
| Residual factor for significantly intense reflections | 0.0753 |
| Weighted residual factors for significantly intense reflections | 0.1655 |
| Weighted residual factors for all reflections included in the refinement | 0.1702 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.246 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213101 (current) | 2019-01-16 | cif/ hkl/ Adding structures of 2242800, 2242801 via cif-deposit CGI script. |
2242801.cif 2242801.hkl |
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