Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4003204
Preview
| Coordinates | 4003204.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | NSz2T |
|---|---|
| Chemical name | NSz2T |
| Formula | C20 H12 N4 S2 Se2 |
| Calculated formula | C20 H12 N4 S2 Se2 |
| SMILES | c12c(c3c(c(c2)c2cc(cs2)C)n[se]n3)cc(c2c1n[se]n2)c1cc(cs1)C |
| Title of publication | Effect of Chalcogen Atom on the Properties of Naphthobischalcogenadiazole-Based π-Conjugated Polymers |
| Authors of publication | Kawashima, Kazuaki; Osaka, Itaru; Takimiya, Kazuo |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2015 |
| Journal volume | 27 |
| Journal issue | 19 |
| Pages of publication | 6558 |
| a | 8.8022 ± 0.0002 Å |
| b | 4.603 ± 0.0001 Å |
| c | 22.6036 ± 0.0004 Å |
| α | 90° |
| β | 90.6026 ± 0.0008° |
| γ | 90° |
| Cell volume | 915.77 ± 0.03 Å3 |
| Cell temperature | 101 ± 2 K |
| Ambient diffraction temperature | 101 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.1057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.896 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4003204.cif |
| 231425 | 2019-11-22 | cif/ Adding structures of 4003204 via cif-deposit CGI script. |
4003204.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.