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Information card for entry 7205766
Preview
| Coordinates | 7205766.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (cyclododecylammonium).(benzoate) |
|---|---|
| Formula | C19 H31 N O2 |
| Calculated formula | C19 H31 N O2 |
| SMILES | c1(ccccc1)C(=O)[O-].C1(CCCCCCCCCCC1)[NH3+] |
| Title of publication | Steric effects in hydrogen bonded columns of salts of benzoic acid and 1-adamantanecarboxylic acid with the cyclic amines CnH2n+1NH2, n = 5, 6, 7, 8 and 12 |
| Authors of publication | Lemmerer, Andreas |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 8 |
| Pages of publication | 2849 |
| a | 6.273 ± 0.0005 Å |
| b | 27.265 ± 0.002 Å |
| c | 10.4419 ± 0.0008 Å |
| α | 90° |
| β | 90.432 ± 0.002° |
| γ | 90° |
| Cell volume | 1785.9 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0642 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.1338 |
| Weighted residual factors for all reflections included in the refinement | 0.1384 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180388 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/57. |
7205766.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205766.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205766.cif |
| 21005 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205762, 7205763, 7205764, 7205765, 7205766, 7205767, 7205768, 7205769, 7205770, 7205771 via cif-deposit CGI script. |
7205766.cif |
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Users of the data should acknowledge the original authors of the
structural data.