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Information card for entry 4000703
Preview
| Coordinates | 4000703.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 10051m |
|---|---|
| Chemical name | 10051m |
| Formula | C42 H46 S6 |
| Calculated formula | C42 H46 S6 |
| SMILES | CCCCc1c(sc(c1CCCC)c1cccs1)c1ccc(s1)C#Cc1ccc(s1)c1sc(c(c1CCCC)CCCC)c1cccs1 |
| Title of publication | Oligothiophene Tetracyanobutadienes: Alternative Donor−Acceptor Architectures for Molecular and Polymeric Materials† |
| Authors of publication | Pappenfus, Ted M.; Schneiderman, Deborah K.; Casado, Juan; López Navarrete, Juan T.; Ruiz Delgado, M. Carmen; Zotti, Gianni; Vercelli, Barbara; Lovander, Matthew D.; Hinkle, Lindsay M.; Bohnsack, Jon N.; Mann, Kent R. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2011 |
| Journal volume | 23 |
| Journal issue | 3 |
| Pages of publication | 823 |
| a | 5.9336 ± 0.0017 Å |
| b | 7.31 ± 0.002 Å |
| c | 22.707 ± 0.006 Å |
| α | 82.283 ± 0.003° |
| β | 82.706 ± 0.004° |
| γ | 78.117 ± 0.004° |
| Cell volume | 950.1 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0636 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.0992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4000703.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4000703.cif |
| 34900 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4000703 via cif-deposit CGI script. |
4000703.cif |
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Users of the data should acknowledge the original authors of the
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