Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7206067
Preview
| Coordinates | 7206067.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H52 Br2 Si2 |
|---|---|
| Calculated formula | C44 H52 Br2 Si2 |
| SMILES | c12c(c(c3c(c1C#C[Si](C(C)C)(C(C)C)C(C)C)cc1c(c3)cc(cc1)Br)C#C[Si](C(C)C)(C(C)C)C(C)C)cc1c(c2)cc(cc1)Br |
| Title of publication | Synthesis of regioregular pentacene-containing conjugated polymers |
| Authors of publication | Okamoto, Toshihiro; Jiang, Ying; Becerril, Hector A.; Hong, Sanghyun; Senatore, Michelle L.; Tang, Ming L.; Toney, Michael F.; Siegrist, Theo; Bao, Zhenan |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2011 |
| Journal volume | 21 |
| Journal issue | 20 |
| Pages of publication | 7078 |
| a | 10.5231 ± 0.0008 Å |
| b | 10.9713 ± 0.0008 Å |
| c | 17.445 ± 0.002 Å |
| α | 90.807 ± 0.008° |
| β | 89.922 ± 0.008° |
| γ | 91.961 ± 0.006° |
| Cell volume | 2012.7 ± 0.3 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1542 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for all reflections | 0.0823 |
| Weighted residual factors for significantly intense reflections | 0.0535 |
| Weighted residual factors for all reflections included in the refinement | 0.0535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0662 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7206067.cif |
| 205752 | 2018-01-26 | cif/7 Fixing some Z values and formulae |
7206067.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7206067.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206067.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206067.cif |
| 21414 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7206066, 7206067 via cif-deposit CGI script. |
7206067.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.