Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1565318
Preview
| Coordinates | 1565318.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H16 N2 O2 |
|---|---|
| Calculated formula | C20 H16 N2 O2 |
| SMILES | O(C)c1cc2c(/C=C/C(=O)c3ccc(C#N)cc3)cn(c2cc1)C |
| Title of publication | Quantifiable stretching-induced fluorescence shifts of an elastically bendable and plastically twistable organic crystal |
| Authors of publication | Di, Qi; Li, Jiaqi; Zhang, Zhanrui; Yu, Xu; Tang, Baolei; Zhang, Houyu; Zhang, Hongyu |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 32.003 ± 0.004 Å |
| b | 4.9042 ± 0.0006 Å |
| c | 20.488 ± 0.002 Å |
| α | 90° |
| β | 99.159 ± 0.004° |
| γ | 90° |
| Cell volume | 3174.6 ± 0.6 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0563 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270748 (current) | 2021-11-19 | cif/ Adding structures of 1565318 via cif-deposit CGI script. |
1565318.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.