Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7233666
Preview
| Coordinates | 7233666.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2,6-bis-(2-n-heptylthien-5-yl)dithieno[3,2-b:2',3'-d]thiophene |
|---|---|
| Formula | C30 H36 S5 |
| Calculated formula | C30 H36 S5 |
| SMILES | s1c(CCCCCCC)ccc1c1sc2c(sc3c2sc(c3)c2sc(cc2)CCCCCCC)c1 |
| Title of publication | Bis(5-alkylthiophen-2-yl)arene liquid crystals as molecular semiconductors |
| Authors of publication | Yulia A. Getmanenko; Shin-Woong Kang; Naresh Shakya; Chandra Pokhrel; Scott D. Bunge; Satyendra Kumar; Brett D. Ellman; Robert J. Twieg |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2014 |
| Journal volume | 2 |
| Pages of publication | 2600 - 2611 |
| a | 14.3219 ± 0.0008 Å |
| b | 5.5128 ± 0.0003 Å |
| c | 35.1522 ± 0.0019 Å |
| α | 90° |
| β | 91.371 ± 0.003° |
| γ | 90° |
| Cell volume | 2774.6 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 3 |
| 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 | 0.044 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7233666.cif |
| 218003 | 2019-09-05 | cif/ Adding structures of 7233666 via cif-deposit CGI script. |
7233666.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.