Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4001645
Preview
| Coordinates | 4001645.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H72 N2 O2 S6 |
|---|---|
| Calculated formula | C66 H72 N2 O2 S6 |
| SMILES | CCCCCCN1C(=O)C2C(=C1c1ccc(cc1)c1ccc(s1)c1ccc(s1)c1ccc(s1)CCCCCC)C(=O)N(C=2c1ccc(cc1)c1ccc(s1)c1ccc(s1)c1ccc(s1)CCCCCC)CCCCCC |
| Title of publication | Influence of Structural Variation on the Solid-State Properties of Diketopyrrolopyrrole-Based Oligophenylenethiophenes: Single-Crystal Structures, Thermal Properties, Optical Bandgaps, Energy Levels, Film Morphology, and Hole Mobility |
| Authors of publication | Kim, Chunki; Liu, Jianhua; Lin, Jason; Tamayo, Arnold B.; Walker, Bright; Wu, Guang; Nguyen, Thuc-Quyen |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2012 |
| Journal volume | 24 |
| Journal issue | 10 |
| Pages of publication | 1699 |
| a | 19.4619 ± 0.0018 Å |
| b | 15.099 ± 0.0013 Å |
| c | 9.847 ± 0.0007 Å |
| α | 90° |
| β | 96.944 ± 0.006° |
| γ | 90° |
| Cell volume | 2872.4 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1517 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.1519 |
| Weighted residual factors for all reflections included in the refinement | 0.1979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178377 (current) | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001645.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4001645.cif |
| 59745 | 2012-06-13 | cif/ Adding structures of 4001643, 4001644, 4001645, 4001646, 4001647 via cif-deposit CGI script. |
4001645.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.