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Information card for entry 1501902
Preview
| Coordinates | 1501902.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 5,5'-Dioctyl-[3,3']bi[thieno[3,4-c]pyrrolyl]-4,6,4',6'-tetraone |
|---|---|
| Formula | C28 H36 N2 O4 S2 |
| Calculated formula | C28 H36 N2 O4 S2 |
| SMILES | CCCCCCCCN1C(=O)c2c(C1=O)csc2c1scc2c1C(=O)N(C2=O)CCCCCCCC |
| Title of publication | Synthesis and characterization of 5-octylthieno[3,4-c]pyrrole-4,6-dione derivatives as new monomers for conjugated copolymers. |
| Authors of publication | Berrouard, Philippe; Grenier, François; Pouliot, Jean-Rémi; Gagnon, Eric; Tessier, Christian; Leclerc, Mario |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 1 |
| Pages of publication | 38 - 41 |
| a | 4.9317 ± 0.0001 Å |
| b | 8.7095 ± 0.0002 Å |
| c | 16.1625 ± 0.0004 Å |
| α | 74.714 ± 0.001° |
| β | 85.557 ± 0.001° |
| γ | 77.087 ± 0.001° |
| Cell volume | 652.6 ± 0.03 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0319 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0865 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501902.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501902.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501902.cif |
| 35244 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501902 via cif-deposit CGI script. |
1501902.cif |
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