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Information card for entry 2240875
Preview
| Coordinates | 2240875.cif |
|---|---|
| Structure factors | 2240875.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-Hydroxypyridin-1-ium 3,5dicarboxybenzoate |
|---|---|
| Formula | C14 H11 N O7 |
| Calculated formula | C14 H11 N O7 |
| SMILES | Oc1cc[nH+]cc1.O=C(O)c1cc(cc(c1)C(=O)O)C(=O)[O-] |
| Title of publication | Crystal structure of 4-hydroxypyridin-1-ium 3,5-dicarboxybenzoate |
| Authors of publication | Staun, Selena L.; Oliver, Allen G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 861 - 863 |
| a | 29.3465 ± 0.001 Å |
| b | 12.2113 ± 0.0005 Å |
| c | 3.6206 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1297.47 ± 0.1 Å3 |
| Cell temperature | 122 ± 2 K |
| Ambient diffraction temperature | 122 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.031 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0691 |
| Weighted residual factors for all reflections included in the refinement | 0.0708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240875.cif 2240875.hkl |
| 139735 | 2015-06-28 | cif/ hkl/ Adding structures of 2240875 via cif-deposit CGI script. |
2240875.cif 2240875.hkl |
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Users of the data should acknowledge the original authors of the
structural data.