Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2311821
Preview
| Coordinates | 2311821.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3,6-Dibromo-5-(4-<i>tert</i>-butylstyryl)2-(naphthalen-1-yl)thieno[3,2-<i>b</i>]thiophene |
|---|---|
| Formula | C28 H22 Br2 S2 |
| Calculated formula | C28 H22 Br2 S2 |
| SMILES | s1c(c(c2c1c(c(s2)c1cccc2ccccc12)Br)Br)/C=C/c1ccc(cc1)C(C)(C)C |
| Title of publication | Stacking patterns of thieno[3,2-b]thiophenes functionalized by sequential palladium-catalyzed Suzuki and Heck cross-coupling reactions. |
| Authors of publication | Nguyen, Hien; Nguyen Bich, Ngan; Dang, Tung T.; Van Meervelt, Luc |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | Pt 9 |
| Pages of publication | 895 - 899 |
| a | 8.3316 ± 0.0003 Å |
| b | 16.1749 ± 0.0006 Å |
| c | 18.1333 ± 0.0006 Å |
| α | 90° |
| β | 96.677 ± 0.003° |
| γ | 90° |
| Cell volume | 2427.12 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 4 |
| 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 | 0.0265 |
| Residual factor for significantly intense reflections | 0.0216 |
| Weighted residual factors for significantly intense reflections | 0.0484 |
| Weighted residual factors for all reflections included in the refinement | 0.0506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311821.cif |
| 246127 | 2019-12-26 | cif/ Adding structures of 2311821, 2311822, 2311823 via cif-deposit CGI script. |
2311821.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.