Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4002969
Preview
| Coordinates | 4002969.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H10 S2 Se2 |
|---|---|
| Calculated formula | C12 H10 S2 Se2 |
| SMILES | c1c(c2c(cc3c(c[se]c3c2)SC)[se]1)SC |
| Title of publication | Selenium-Substituted β-Methylthiobenzo[1,2-b:4,5-b′]dithiophenes: Synthesis, Packing Structure, and Transport Properties |
| Authors of publication | Takenaka, Hiroyuki; Ogaki, Takuya; Wang, Chengyuan; Kawabata, Kohsuke; Takimiya, Kazuo |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2019 |
| Journal volume | 31 |
| Journal issue | 17 |
| Pages of publication | 6696 |
| a | 14.5203 ± 0.0004 Å |
| b | 5.27442 ± 0.00015 Å |
| c | 15.8554 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1214.3 ± 0.06 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| 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 | 0.0692 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1527 |
| Weighted residual factors for all reflections included in the refinement | 0.1605 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220393 (current) | 2019-10-29 | cif/ Adding structures of 4002969 via cif-deposit CGI script. |
4002969.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.