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Information card for entry 2241914
Preview
| Coordinates | 2241914.cif |
|---|---|
| Structure factors | 2241914.hkl |
| Original IUCr paper | HTML |
| Common name | 3,5-lutidine N-oxide dihydrate |
|---|---|
| Chemical name | 3,5-Dimethylpyridine <i>N</i>-oxide dihydrate |
| Formula | C7 H13 N O3 |
| Calculated formula | C7 H13 N O3 |
| Title of publication | Crystal structure of 3,5-dimethylpyridine <i>N</i>-oxide dihydrate |
| Authors of publication | Merino García, Rosario; Ríos-Merino, Francisco Javier; Bernès, Sylvain; Reyes-Ortega, Yasmi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 1687 - 1690 |
| a | 8.7709 ± 0.0012 Å |
| b | 6.9476 ± 0.0009 Å |
| c | 14.529 ± 0.0017 Å |
| α | 90° |
| β | 90.966 ± 0.012° |
| γ | 90° |
| Cell volume | 885.2 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0959 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1405 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187743 (current) | 2016-11-02 | cif/ hkl/ Adding structures of 2241914 via cif-deposit CGI script. |
2241914.cif 2241914.hkl |
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Users of the data should acknowledge the original authors of the
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