Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7224820
Preview
| Coordinates | 7224820.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (E)-2-(4-(2-(9-octyl-9H-carbazol-3-yl)vinyl)phenyl)-3,3-diphenylacrylonitrile |
|---|---|
| Formula | C43 H40 N2 |
| Calculated formula | C43 H40 N2 |
| SMILES | n1(CCCCCCCC)c2ccccc2c2cc(/C=C/c3ccc(C(=C(c4ccccc4)c4ccccc4)C#N)cc3)ccc12 |
| Title of publication | Aggregation-induced emission and reversible mechanochromic luminescence of carbazole-based triphenylacrylonitrile derivatives |
| Authors of publication | Zhan, Yong; Gong, Peng; Yang, Peng; Jin, Zhe; Bao, Ying; Li, Ying; Xu, Yongnan |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 39 |
| Pages of publication | 32697 |
| a | 12.038 ± 0.0006 Å |
| b | 14.1246 ± 0.0007 Å |
| c | 20.2492 ± 0.001 Å |
| α | 90° |
| β | 99.247 ± 0.001° |
| γ | 90° |
| Cell volume | 3398.3 ± 0.3 Å3 |
| Cell temperature | 288 ± 2 K |
| Ambient diffraction temperature | 288 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0936 |
| Residual factor for significantly intense reflections | 0.0649 |
| Weighted residual factors for significantly intense reflections | 0.1629 |
| Weighted residual factors for all reflections included in the refinement | 0.1824 |
| 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 |
|---|---|---|---|
| 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. |
7224820.cif |
| 181509 | 2016-04-05 | cif/ Adding structures of 7224820 via cif-deposit CGI script. |
7224820.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.