Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7131056
Preview
| Coordinates | 7131056.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H19 N O4 |
|---|---|
| Calculated formula | C25 H19 N O4 |
| SMILES | N(=O)(=O)c1ccc(/C=C/2Oc3c4CCc5ccc(cc5)CCc(cc4)c3C2=O)cc1 |
| Title of publication | AIE-active aurones for circularly polarized luminescence and trace water detection. |
| Authors of publication | Duan, Wenzeng; Liu, Wenjing; Liu, Houting; Ji, Honghan; Huo, Yanmin; Wang, Huaiwei; Gong, Shuwen |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2022 |
| a | 9.1268 ± 0.0008 Å |
| b | 8.0238 ± 0.0007 Å |
| c | 26.1099 ± 0.0014 Å |
| α | 90° |
| β | 89.96 ± 0.006° |
| γ | 90° |
| Cell volume | 1912.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0832 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1746 |
| Weighted residual factors for all reflections included in the refinement | 0.1964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279654 (current) | 2022-12-01 | cif/ Adding structures of 7131056, 7131057 via cif-deposit CGI script. |
7131056.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.