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Information card for entry 7222006
Preview
| Coordinates | 7222006.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | lawsone-ethylenebipyridine |
|---|---|
| Formula | C32 H22 N2 O6 |
| Calculated formula | C32 H22 N2 O6 |
| SMILES | [nH+]1ccc(cc1)/C=C/c1cc[nH+]cc1.O=C1C(=CC(=O)c2ccccc12)[O-].C1(=O)C(=CC(=O)c2ccccc12)[O-] |
| Title of publication | Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling |
| Authors of publication | Pallipurath, Anuradha; Skelton, Jonathan M.; Delori, Amit; Duffy, Connor; Erxleben, Andrea; Jones, William |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 40 |
| Pages of publication | 7684 |
| a | 3.8157 ± 0.0001 Å |
| b | 28.0772 ± 0.0007 Å |
| c | 11.2326 ± 0.0003 Å |
| α | 90° |
| β | 96.542 ± 0.002° |
| γ | 90° |
| Cell volume | 1195.56 ± 0.05 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1185 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1227 |
| Weighted residual factors for all reflections included in the refinement | 0.1408 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7222006.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7222006.cif |
| 171091 | 2015-12-09 | cif/ Updating files of 7222005, 7222006, 7222007, 7222008 Original log message: Adding full bibliography for 7222005--7222008.cif. |
7222006.cif |
| 154299 | 2015-09-05 | cif/ Adding structures of 7222005, 7222006, 7222007, 7222008 via cif-deposit CGI script. |
7222006.cif |
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Users of the data should acknowledge the original authors of the
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