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Information card for entry 4002971
Preview
| Coordinates | 4002971.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H10 Se4 |
|---|---|
| Calculated formula | C12 H10 Se4 |
| SMILES | c1c2c([se]cc2[Se]C)cc2c1[se]cc2[Se]C |
| 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 | 8.4327 ± 0.0002 Å |
| b | 13.6718 ± 0.0003 Å |
| c | 5.46391 ± 0.00014 Å |
| α | 90° |
| β | 99.7583 ± 0.0016° |
| γ | 90° |
| Cell volume | 620.82 ± 0.03 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| 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 | 0.0563 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220395 (current) | 2019-10-29 | cif/ Adding structures of 4002971 via cif-deposit CGI script. |
4002971.cif |
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Users of the data should acknowledge the original authors of the
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