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Information card for entry 1543329
Preview
| Coordinates | 1543329.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,2'-(2,3-bis(5-octylthiophen-2-yl)quinoxaline-5,8-diyl)bis(5-bromothiazole) |
|---|---|
| Formula | C38 H42 Br2 N4 S4 |
| Calculated formula | C38 H42 Br2 N4 S4 |
| SMILES | Brc1sc(nc1)c1ccc(c2nc(c3sc(cc3)CCCCCCCC)c(nc12)c1sc(cc1)CCCCCCCC)c1sc(Br)cn1 |
| Title of publication | Synthesis, optoelectronic properties and photovoltaic performances of wide band-gap copolymers based on dibenzosilole and quinoxaline units, rivals to P3HT |
| Authors of publication | Caffy, F.; Delbosc, N.; Chávez, P.; Lévêque, P.; Faure-Vincent, J.; Travers, J.-P.; Djurado, D.; Pécaut, J.; Grévin, B.; Lemaitre, N.; Leclerc, N.; Demadrille, R. |
| Journal of publication | Polym. Chem. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 25 |
| Pages of publication | 4160 |
| a | 9.0551 ± 0.0006 Å |
| b | 10.0299 ± 0.0007 Å |
| c | 22.0044 ± 0.0012 Å |
| α | 91.596 ± 0.005° |
| β | 97.865 ± 0.005° |
| γ | 105.823 ± 0.006° |
| Cell volume | 1900.2 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2292 |
| Residual factor for significantly intense reflections | 0.087 |
| Weighted residual factors for significantly intense reflections | 0.1758 |
| Weighted residual factors for all reflections included in the refinement | 0.2507 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1543329.cif |
| 185678 | 2016-08-07 | cif/ Updating files of 1543328, 1543329, 1543330 Original log message: Adding full bibliography for 1543328--1543330.cif. |
1543329.cif |
| 182960 | 2016-05-14 | cif/ Adding structures of 1543328, 1543329, 1543330 via cif-deposit CGI script. |
1543329.cif |
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Users of the data should acknowledge the original authors of the
structural data.