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Information card for entry 2311442
Preview
| Coordinates | 2311442.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | bis(2-pyridone) chloranilic acid |
|---|---|
| Chemical name | Bis[pyridin-2(1<i>H</i>)-one] 2,5-dichloro-3,6-dihydroxy-1,4-bebzoquinone |
| Formula | C16 H12 Cl2 N2 O6 |
| Calculated formula | C16 H12 Cl2 N2 O6 |
| SMILES | C1(=O)C(=C(O)C(=O)C(=C1O)Cl)Cl.O=c1cccc[nH]1.c1(cccc[nH]1)=O |
| Title of publication | Crystal structures of three hydrogen-bonded 1:2 compounds of chloranilic acid with 2-pyridone, 3-hy-droxy-pyridine and 4-hyroxypyridine. |
| Authors of publication | Gotoh, Kazuma; Ishida, Hiroyuki |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 10 |
| Pages of publication | 1546 - 1550 |
| a | 11.9402 ± 0.0007 Å |
| b | 3.7005 ± 0.0002 Å |
| c | 21.7919 ± 0.0013 Å |
| α | 90° |
| β | 121.278 ± 0.002° |
| γ | 90° |
| Cell volume | 822.92 ± 0.08 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0278 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0757 |
| Weighted residual factors for all reflections included in the refinement | 0.0763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245890 (current) | 2019-12-25 | cif/ Adding structures of 2311442, 2311443, 2311444 via cif-deposit CGI script. |
2311442.cif |
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Users of the data should acknowledge the original authors of the
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