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Information card for entry 2242718
Preview
| Coordinates | 2242718.cif |
|---|---|
| Structure factors | 2242718.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Chloranilic acid–ethyleneurea (1/1) |
|---|---|
| Chemical name | 2,5-Dichloro-3,6-dihydroxy-1,4-benzoquinone–imidazolidin-2-one (1/1) |
| Formula | C9 H8 Cl2 N2 O5 |
| Calculated formula | C9 H8 Cl2 N2 O5 |
| SMILES | ClC1=C(C(=O)C(=C(C1=O)O)Cl)O.C1(=O)NCCN1 |
| Title of publication | Crystal structures of two hydrogen-bonded compounds of chloranilic acid–ethyleneurea (1/1) and chloranilic acid–hydantoin (1/2) |
| Authors of publication | Gotoh, Kazuma; Ishida, Hiroyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1727 - 1730 |
| a | 5.018 ± 0.0004 Å |
| b | 14.6142 ± 0.001 Å |
| c | 15.8882 ± 0.0011 Å |
| α | 90° |
| β | 105.563 ± 0.003° |
| γ | 90° |
| Cell volume | 1122.43 ± 0.14 Å3 |
| Cell temperature | 180 ± 1 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.038 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0917 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242718.cif 2242718.hkl |
| 211887 | 2018-11-10 | cif/ hkl/ Adding structures of 2242718, 2242719 via cif-deposit CGI script. |
2242718.cif 2242718.hkl |
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Users of the data should acknowledge the original authors of the
structural data.