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Information card for entry 4000878
Preview
| Coordinates | 4000878.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H76 S8 |
|---|---|
| Calculated formula | C50 H76 S8 |
| SMILES | CCCCCCCCCCCCCCCCc1c(sc2c1sc(c2CCCCCCCCCCCCCCCC)c1scc2c1SCCS2)c1scc2c1SCCS2 |
| 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 | 7.1255 ± 0.0001 Å |
| b | 11.4922 ± 0.0002 Å |
| c | 16.5104 ± 0.0003 Å |
| α | 71.958 ± 0.001° |
| β | 83.543 ± 0.001° |
| γ | 82.168 ± 0.001° |
| Cell volume | 1269.98 ± 0.04 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.0932 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| 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. |
4000878.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4000878.cif |
| 36543 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4000877, 4000878 via cif-deposit CGI script. |
4000878.cif |
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Users of the data should acknowledge the original authors of the
structural data.