Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7242619
Preview
| Coordinates | 7242619.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H20 O2 S |
|---|---|
| Calculated formula | C22 H20 O2 S |
| SMILES | S(C(c1ccc(OC)cc1)CC(=O)c1ccccc1)c1ccccc1 |
| Title of publication | Examination of Aggregation Induced Enhanced Emission in a Propeller Shaped Chiral- Nonconjugated Blue Emitter from Restricted Intramolecular Rotation and J Type π⋯π Stacking Interactions |
| Authors of publication | Yakali, Gul |
| Journal of publication | Physical Chemistry Chemical Physics |
| Year of publication | 2021 |
| a | 18.7765 ± 0.0012 Å |
| b | 5.7331 ± 0.0004 Å |
| c | 17.6642 ± 0.001 Å |
| α | 90° |
| β | 107.791 ± 0.007° |
| γ | 90° |
| Cell volume | 1810.6 ± 0.2 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0588 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.0975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242619.cif |
| 263997 | 2021-04-09 | cif/ Adding structures of 7242619 via cif-deposit CGI script. |
7242619.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.