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Information card for entry 4000816
Preview
| Coordinates | 4000816.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ea007 |
|---|---|
| Chemical name | ea007 |
| Formula | C74 H78 N2 O4 S8 |
| Calculated formula | C74 H78 N2 O4 S8 |
| SMILES | CCCC[C@H](CN1C(=O)c2cc(c3ccc(s3)c3ccc(s3)c3ccc(s3)c3ccc(s3)CCCCCC)c3c4c2c(C1=O)c(cc4C(=O)N(C3=O)C[C@H](CCCC)CC)c1ccc(s1)c1ccc(s1)c1ccc(s1)c1ccc(s1)CCCCCC)CC |
| Title of publication | Design of New Electron Acceptor Materials for Organic Photovoltaics: Synthesis, Electron Transport, Photophysics, and Photovoltaic Properties of Oligothiophene-Functionalized Naphthalene Diimides |
| Authors of publication | Ahmed, Eilaf; Ren, Guoqiang; Kim, Felix S.; Hollenbeck, Emily C.; Jenekhe, Samson A. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2011 |
| Journal volume | 23 |
| Journal issue | 20 |
| Pages of publication | 4563 |
| a | 20.041 ± 0.003 Å |
| b | 16.808 ± 0.003 Å |
| c | 9.9175 ± 0.0013 Å |
| α | 90° |
| β | 100.606 ± 0.005° |
| γ | 90° |
| Cell volume | 3283.6 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.2102 |
| Residual factor for significantly intense reflections | 0.0995 |
| Weighted residual factors for significantly intense reflections | 0.2407 |
| Weighted residual factors for all reflections included in the refinement | 0.3197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| 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. |
4000816.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4000816.cif |
| 34975 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4000816 via cif-deposit CGI script. |
4000816.cif |
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Users of the data should acknowledge the original authors of the
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