Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7234130
Preview
| Coordinates | 7234130.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H20 B F2 N3 S |
|---|---|
| Calculated formula | C23 H20 B F2 N3 S |
| SMILES | s1c2ccccc2[n]2[B](F)(F)N(C(=Cc12)c1ccccc1)c1ccc(N(C)C)cc1 |
| Title of publication | Benzothiazole-enamide-based BF2 complexes: luminophores exhibiting aggregation-induced emission, tunable emission and highly efficient solid-state emission |
| Authors of publication | Qingsong Liu; Xiaoqing Wang; Hui Yan; Yanping Wu; Zhenyu Li; Shuwen Gong; Peng Liu; Zhipeng Liu |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2015 |
| Journal volume | 3 |
| Pages of publication | 2953 - 2959 |
| a | 15.8955 ± 0.0003 Å |
| b | 9.83109 ± 0.00015 Å |
| c | 26.4038 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4126.12 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0494 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.1 |
| Weighted residual factors for all reflections included in the refinement | 0.1076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7234130.cif |
| 218814 | 2019-09-25 | cif/ Adding structures of 7234130 via cif-deposit CGI script. |
7234130.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.