Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554077
Preview
| Coordinates | 1554077.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H26 |
|---|---|
| Calculated formula | C40 H26 |
| SMILES | c12c3c4c(cc1)cccc4ccc3ccc2/C=C/c1ccc(cc1)/C=C/c1c2c(cc3c1cccc3)cccc2 |
| Title of publication | Substitution Position and Vinylene Bond Geometry Modulating the Fluorescence Solvatochromism and Aggregation-Induced Emission of (9-Anthryl)vinyl(1-pyrenyl)vinylbenzene Isomers |
| Authors of publication | Li, Ye-Xin; Yang, Xiao-Feng; Miao, Jin-Ling; Sun, Guo-Xin |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2016 |
| Journal volume | 120 |
| Journal issue | 38 |
| Pages of publication | 21722 |
| a | 17.9548 ± 0.0008 Å |
| b | 5.7876 ± 0.0003 Å |
| c | 26.0111 ± 0.0013 Å |
| α | 90° |
| β | 101.218 ± 0.005° |
| γ | 90° |
| Cell volume | 2651.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 2 |
| 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 | 0.106 |
| Residual factor for significantly intense reflections | 0.0782 |
| Weighted residual factors for significantly intense reflections | 0.2099 |
| Weighted residual factors for all reflections included in the refinement | 0.2425 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| 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 |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554077.cif |
| 236540 | 2019-11-24 | cif/ Adding structures of 1554077 via cif-deposit CGI script. |
1554077.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.