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 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7243962.html
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.