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Information card for entry 2242475
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| Coordinates | 2242475.cif |
|---|---|
| Structure factors | 2242475.hkl |
| Original paper (by DOI) | HTML |
| Common name | (S)-1-cyclohexylethylammonium 4-bromobenzoate |
|---|---|
| Chemical name | (<i>S</i>)-1-Cyclohexylethan-1-aminium 4-bromobenzoate' |
| Formula | C15 H22 Br N O2 |
| Calculated formula | C15 H22 Br N O2 |
| SMILES | C1(CCCCC1)[C@H](C)[NH3+].c1(ccc(cc1)Br)C(=O)[O-] |
| Title of publication | An investigation to elucidate the factors dictating the crystal structure of seven ammonium carboxylate molecular salts |
| Authors of publication | Blignaut, Jacques; Lemmerer, Andreas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 580 - 586 |
| a | 6.279 ± 0.0003 Å |
| b | 15.661 ± 0.0009 Å |
| c | 15.88 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1561.57 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0832 |
| Residual factor for significantly intense reflections | 0.0778 |
| Weighted residual factors for significantly intense reflections | 0.2051 |
| Weighted residual factors for all reflections included in the refinement | 0.2112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207561 (current) | 2018-04-30 | cif/ hkl/ Adding structures of 2242469, 2242470, 2242471, 2242472, 2242473, 2242474, 2242475 via cif-deposit CGI script. |
2242475.cif 2242475.hkl |
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Users of the data should acknowledge the original authors of the
structural data.