Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7241408
Preview
| Coordinates | 7241408.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H13 F N2 O8 |
|---|---|
| Calculated formula | C19 H13 F N2 O8 |
| SMILES | Fc1C(=O)NC(=O)NC=1.O1c2c(C(=O)C(O)=C1c1ccc(O)cc1)c(O)cc(O)c2 |
| Title of publication | A 5-fluorouracil-kaempferol drug-drug cocrystal: ternary phase diagram, characterization and property evaluation |
| Authors of publication | Lv, Wen-Ting; Liu, Xiao-Xu; Dai, Xia-Lin; Long, Xiangtian; Chen, Jia-Mei |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 7.1634 ± 0.0001 Å |
| b | 17.9692 ± 0.0003 Å |
| c | 13.1115 ± 0.0002 Å |
| α | 90° |
| β | 101.212 ± 0.002° |
| γ | 90° |
| Cell volume | 1655.51 ± 0.05 Å3 |
| Cell temperature | 150.01 ± 0.1 K |
| Ambient diffraction temperature | 150.01 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0467 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1172 |
| Weighted residual factors for all reflections included in the refinement | 0.1197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258456 (current) | 2020-10-18 | cif/ Adding structures of 7241408 via cif-deposit CGI script. |
7241408.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.