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Information card for entry 7222006
Preview
Coordinates | 7222006.cif |
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Original paper (by DOI) | HTML |
Common name | lawsone-ethylenebipyridine |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7222006.html
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