Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1557447
Preview
| Coordinates | 1557447.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H12 S4 |
|---|---|
| Calculated formula | C16 H12 S4 |
| SMILES | c12cc3cc4c(csc4cc3cc2c(cs1)SC)SC |
| Title of publication | “Disrupt and induce” intermolecular interactions to rationally design organic semiconductor crystals: from herringbone to rubrene-like pitched π-stacking |
| Authors of publication | Wang, Chengyuan; Hashizume, Daisuke; Nakano, Masahiro; Ogaki, Takuya; Takenaka, Hiroyuki; Kawabata, Kohsuke; Takimiya, Kazuo |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 6 |
| Pages of publication | 1573 - 1580 |
| a | 7.6311 ± 0.0003 Å |
| b | 17.4783 ± 0.0007 Å |
| c | 5.2771 ± 0.0002 Å |
| α | 90° |
| β | 91.18 ± 0.003° |
| γ | 90° |
| Cell volume | 703.7 ± 0.05 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 significantly intense reflections | 0.0754 |
| Weighted residual factors for all reflections included in the refinement | 0.2144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.233 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1557447.cif |
| 257323 | 2020-10-06 | cif/ Updating files of 1557445, 1557446, 1557447 Original log message: Adding full bibliography for 1557445--1557447.cif. |
1557447.cif |
| 248750 | 2020-03-04 | cif/ Adding structures of 1557445, 1557446, 1557447 via cif-deposit CGI script. |
1557447.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.