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Information card for entry 1558269
Preview
| Coordinates | 1558269.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (R)-1-Phenylethylammonium Hydrogen Maleate‒Water (1/0.25) |
|---|---|
| Formula | C12 H14.5 N O4.25 |
| Calculated formula | C12 N O4.25 |
| SMILES | [NH3+][C@H](C)c1ccccc1.[O-]C(=O)/C=C\C(=O)O.O |
| Title of publication | Crystal Structure at 110 K of (R)-1-Phenylethylammonium Hydrogen Maleate‒Water (1/0.25), and a Study of the Conformation of 1-Phenylethylammonium Ions |
| Authors of publication | Larsen, Sine; Kozma, David; Acs, Maria |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1994 |
| Journal volume | 48 |
| Pages of publication | 32 - 36 |
| a | 39.191 ± 0.004 Å |
| b | 5.624 ± 0.002 Å |
| c | 11.247 ± 0.002 Å |
| α | 90° |
| β | 95.75 ± 0.011° |
| γ | 90° |
| Cell volume | 2466.5 ± 1 Å3 |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253038 (current) | 2020-06-09 | cif/ Adding structures of 1558269 via cif-deposit CGI script. |
1558269.cif |
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