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Information card for entry 2242744
Preview
| Coordinates | 2242744.cif |
|---|---|
| Structure factors | 2242744.hkl |
| Original paper (by DOI) | HTML |
| Common name | 4-t-butylpyridinium hydrogen oxalate |
|---|---|
| Chemical name | 4-<i>tert</i>-Butylpyridinium hydrogen oxalate |
| Formula | C11 H15 N O4 |
| Calculated formula | C11 H15 N O4 |
| SMILES | [O-]C(=O)C(=O)O.[nH+]1ccc(cc1)C(C)(C)C |
| Title of publication | Hydrogen-bonding chain and dimer motifs in pyridinium and morpholinium hydrogen oxalate salts |
| Authors of publication | Mulrooney, David Z. T.; Madden, Eimear C.; Lonergan, Rhona F.; Slyusarchuk, Valentyna D.; Müller-Bunz, Helge; Keene, Tony D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1804 - 1807 |
| a | 9.7043 ± 0.0001 Å |
| b | 20.6128 ± 0.0002 Å |
| c | 11.3649 ± 0.0002 Å |
| α | 90° |
| β | 95.301 ± 0.001° |
| γ | 90° |
| Cell volume | 2263.63 ± 0.05 Å3 |
| Cell temperature | 100.9 ± 0.4 K |
| Ambient diffraction temperature | 100.9 ± 0.4 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0353 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.0858 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212035 (current) | 2018-11-17 | cif/ hkl/ Adding structures of 2242743, 2242744, 2242745 via cif-deposit CGI script. |
2242744.cif 2242744.hkl |
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Users of the data should acknowledge the original authors of the
structural data.