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Information card for entry 4000877
Preview
| Coordinates | 4000877.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H76 O4 S4 |
|---|---|
| Calculated formula | C50 H76 O4 S4 |
| SMILES | CCCCCCCCCCCCCCCCc1c(sc2c1sc(c2CCCCCCCCCCCCCCCC)c1scc2c1OCCO2)c1scc2c1OCCO2 |
| Title of publication | Synthesis and Electropolymerization of Hexadecyl Functionalized Bithiophene and Thieno[3,2-b]thiophene End-Capped with EDOT and EDTT Units |
| Authors of publication | McEntee, Greg J.; Skabara, Peter J.; Vilela, Filipe; Tierney, Steven; Samuel, Ifor D. W.; Gambino, Salvatore; Coles, Simon J.; Hursthouse, Michael B.; Harrington, Ross W.; Clegg, William |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2010 |
| Journal volume | 22 |
| Journal issue | 9 |
| Pages of publication | 3000 |
| a | 23.515 ± 0.019 Å |
| b | 4.611 ± 0.004 Å |
| c | 21.347 ± 0.018 Å |
| α | 90° |
| β | 90.744 ± 0.009° |
| γ | 90° |
| Cell volume | 2314 ± 3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.2312 |
| Residual factor for significantly intense reflections | 0.1245 |
| Weighted residual factors for significantly intense reflections | 0.3058 |
| Weighted residual factors for all reflections included in the refinement | 0.37 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.6941 Å |
| Diffraction radiation type | synchrotron |
| 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. |
4000877.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4000877.cif |
| 36543 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4000877, 4000878 via cif-deposit CGI script. |
4000877.cif |
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Users of the data should acknowledge the original authors of the
structural data.