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Information card for entry 2242800
Preview
| Coordinates | 2242800.cif |
|---|---|
| Structure factors | 2242800.hkl |
| Original IUCr paper | HTML |
| Chemical name | Benzylammonium phenylacetate |
|---|---|
| Formula | C15 H17 N O2 |
| Calculated formula | C15 H17 N O2 |
| SMILES | [O-]C(=O)Cc1ccccc1.[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 | 25.913 ± 0.002 Å |
| b | 5.9021 ± 0.0005 Å |
| c | 19.0842 ± 0.0016 Å |
| α | 90° |
| β | 114.692 ± 0.003° |
| γ | 90° |
| Cell volume | 2651.9 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0661 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.1031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
2242800.cif 2242800.hkl |
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