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Information card for entry 7240819
Preview
| Coordinates | 7240819.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | dicyclohexylammonium phenylacetate |
|---|---|
| Formula | C20 H31 N O2 |
| Calculated formula | C20 H31 N O2 |
| SMILES | O=C([O-])Cc1ccccc1.[NH2+](C1CCCCC1)C1CCCCC1 |
| Title of publication | Ring stacking and laddering in ammonium carboxylate salts: extension to secondary ammonium salts |
| Authors of publication | Odendal, James A.; Bruce, Jocelyn C.; Koch, Klaus R.; Haynes, Delia A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 5.5919 ± 0.001 Å |
| b | 10.782 ± 0.002 Å |
| c | 15.271 ± 0.003 Å |
| α | 93.444 ± 0.003° |
| β | 93.522 ± 0.003° |
| γ | 94.507 ± 0.003° |
| Cell volume | 914.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0534 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1076 |
| Weighted residual factors for all reflections included in the refinement | 0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253705 (current) | 2020-07-04 | cif/ Adding structures of 7240818, 7240819, 7240820, 7240821, 7240822, 7240823, 7240824 via cif-deposit CGI script. |
7240819.cif |
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Users of the data should acknowledge the original authors of the
structural data.