Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7222007
Preview
| Coordinates | 7222007.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | lawsone-trimethylenebipyridine |
|---|---|
| Formula | C33 H26 N2 O6 |
| Calculated formula | C33 H26 N2 O6 |
| SMILES | C1(=O)C(=CC(=O)c2ccccc12)O.n1ccc(cc1)CCCc1ccncc1.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 | 22.5402 ± 0.0009 Å |
| b | 50.511 ± 0.002 Å |
| c | 4.6451 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5288.6 ± 0.4 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0293 |
| Residual factor for significantly intense reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.063 |
| Weighted residual factors for all reflections included in the refinement | 0.0652 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| 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. |
7222007.cif |
| 171091 | 2015-12-09 | cif/ Updating files of 7222005, 7222006, 7222007, 7222008 Original log message: Adding full bibliography for 7222005--7222008.cif. |
7222007.cif |
| 154299 | 2015-09-05 | cif/ Adding structures of 7222005, 7222006, 7222007, 7222008 via cif-deposit CGI script. |
7222007.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.