Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7249042
Preview
| Coordinates | 7249042.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H54 N4 O2 S |
|---|---|
| Calculated formula | C56 H54 N4 O2 S |
| Title of publication | Photophysical and redox properties of new donor-acceptor-donor (DAD) compounds containing benzothiadiazole (A) and dimethyldihydroacridine (D) units: a combined experimental and theoretical study. |
| Authors of publication | Polesiak, Emilia; Makowska-Janusik, Malgorzata; Drapala, Jakub; Zagorska, Malgorzata; Banasiewicz, Marzena; Kozankiewicz, Boleslaw; Kulszewicz-Bajer, Irena; Pron, Adam |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 30 |
| Pages of publication | 20690 - 20700 |
| a | 12.2872 ± 0.0003 Å |
| b | 12.8272 ± 0.0003 Å |
| c | 15.3688 ± 0.0003 Å |
| α | 96.23 ± 0.002° |
| β | 91.199 ± 0.002° |
| γ | 114.121 ± 0.002° |
| Cell volume | 2192.03 ± 0.09 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 293945 (current) | 2024-08-05 | cif/ Updating files of 7249042 Original log message: Adding full bibliography for 7249042.cif. |
7249042.cif |
| 293384 | 2024-07-12 | cif/ Adding structures of 7249042 via cif-deposit CGI script. |
7249042.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.