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Information card for entry 2242721
Preview
| Coordinates | 2242721.cif |
|---|---|
| Structure factors | 2242721.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Pyromellitic acid dianhydride–naphthalene (1/1) |
|---|---|
| Chemical name | Pyromellitic acid dianhydride–naphthalene (1/1) |
| Formula | C20 H10 O6 |
| Calculated formula | C20 H10 O6 |
| SMILES | O=C1OC(=O)c2c1cc1C(=O)OC(=O)c1c2.c1cc2ccccc2cc1 |
| Title of publication | Binary charge-transfer complexes using pyromellitic acid dianhydride featuring C—H···O hydrogen bonds |
| Authors of publication | Hill, Tania N.; Lemmerer, Andreas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1772 - 1777 |
| a | 9.1478 ± 0.0004 Å |
| b | 12.8195 ± 0.0006 Å |
| c | 6.7459 ± 0.0003 Å |
| α | 90° |
| β | 104.202 ± 0.003° |
| γ | 90° |
| Cell volume | 766.91 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 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. |
2242721.cif 2242721.hkl |
| 211889 | 2018-11-10 | cif/ hkl/ Adding structures of 2242721, 2242722, 2242723, 2242724 via cif-deposit CGI script. |
2242721.cif 2242721.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.