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Information card for entry 1554078
Preview
| Coordinates | 1554078.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H26 |
|---|---|
| Calculated formula | C40 H26 |
| SMILES | c1(c(cccc1)/C=C/c1c2c(cc3c1cccc3)cccc2)/C=C/c1c2c3c4c(ccc3cc1)cccc4cc2 |
| 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 | 18.261 ± 0.005 Å |
| b | 6.743 ± 0.0018 Å |
| c | 21.906 ± 0.004 Å |
| α | 90° |
| β | 98.39 ± 0.02° |
| γ | 90° |
| Cell volume | 2668.5 ± 1.1 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 | 0.1773 |
| Residual factor for significantly intense reflections | 0.0892 |
| Weighted residual factors for significantly intense reflections | 0.2145 |
| Weighted residual factors for all reflections included in the refinement | 0.289 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.96 |
| 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. |
1554078.cif |
| 236542 | 2019-11-24 | cif/ Adding structures of 1554078 via cif-deposit CGI script. |
1554078.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.