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Information card for entry 2009097
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| Coordinates | 2009097.cif |
|---|---|
| Structure factors | 2009097.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Methylpiperidinium 4-Methylpyridine-N-carboxylate Monohydrate |
|---|---|
| Formula | C13 H28 N2 O3 |
| Calculated formula | C13 H28 N2 O3 |
| SMILES | [NH2+]1CCC(CC1)C.O.[O-]C(=O)N1CCC(CC1)C |
| Title of publication | Hydrogen bonding in two piperidinium derivatives |
| Authors of publication | Freytag, Matthias; Jones, Peter G. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 11 |
| Pages of publication | 1874 - 1877 |
| a | 9.1378 ± 0.001 Å |
| b | 10.9924 ± 0.0014 Å |
| c | 30.58 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3071.6 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.088 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.797 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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