Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1540421
Preview
| Coordinates | 1540421.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | N-dodecyl thiophene fused isoindigo |
|---|---|
| Chemical name | (E)-4,4'-dichloro-5,5'-didodecyl-[7,7'-bithieno[2,3-f]indolylidene]-6,6'(5H,5'H)-dione |
| Formula | C44 H56 Cl2 N2 O2 S2 |
| Calculated formula | C44 H56 Cl2 N2 O2 S2 |
| SMILES | Clc1c2c(scc2)cc2c1N(C(=O)C\2=C\1c2c(N(C1=O)CCCCCCCCCCCC)c(Cl)c1c(scc1)c2)CCCCCCCCCCCC |
| Title of publication | Thiophene-fused isoindigo based conjugated polymers for ambipolar organic field-effect transistors |
| Authors of publication | Zhao, Na; Ai, Na; Cai, Mian; Wang, Xiao; Pei, Jian; Wan, Xiaobo |
| Journal of publication | Polym. Chem. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 1 |
| Pages of publication | 235 |
| a | 9.6299 ± 0.001 Å |
| b | 4.8972 ± 0.0005 Å |
| c | 42.482 ± 0.005 Å |
| α | 90° |
| β | 95.129 ± 0.003° |
| γ | 90° |
| Cell volume | 1995.4 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.106 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1255 |
| Weighted residual factors for all reflections included in the refinement | 0.1816 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1540421.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1540421.cif |
| 176209 | 2016-02-05 | cif/ Updating files of 1540421, 1540422 Original log message: Adding full bibliography for 1540421--1540422.cif. |
1540421.cif |
| 169735 | 2015-10-24 | cif/ Adding structures of 1540421, 1540422 via cif-deposit CGI script. |
1540421.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.