Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7243962
Preview
| Coordinates | 7243962.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | EDOT-BTD |
|---|---|
| Chemical name | 4-(3,4-Ethylenedioxythiophen-2-yl)benzo[c][1,2,5]thiadiazole |
| Formula | C12 H8 N2 O2 S2 |
| Calculated formula | C12 H8 N2 O2 S2 |
| SMILES | s1c(c2OCCOc2c1)c1c2nsnc2ccc1 |
| Title of publication | Probing the nature of donor-acceptor effects in conjugated materials: a joint experimental and computational study of model conjugated oligomers. |
| Authors of publication | Anderson, Trent E.; Culver, Evan W.; Badía-Domínguez, Irene; Wilcox, Wyatt D.; Buysse, Claire E.; Ruiz Delgado, M. Carmen; Rasmussen, Seth C. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2021 |
| a | 3.8786 ± 0.0006 Å |
| b | 21.357 ± 0.002 Å |
| c | 13.401 ± 0.002 Å |
| α | 90° |
| β | 96.283 ± 0.01° |
| γ | 90° |
| Cell volume | 1103.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.01 K |
| Number of distinct elements | 5 |
| 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 | 0.1251 |
| Residual factor for significantly intense reflections | 0.0817 |
| Weighted residual factors for significantly intense reflections | 0.1948 |
| Weighted residual factors for all reflections included in the refinement | 0.2239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270847 (current) | 2021-11-24 | cif/ Adding structures of 7243961, 7243962 via cif-deposit CGI script. |
7243962.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.