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Information card for entry 4101545
Preview
| Coordinates | 4101545.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C27 H24 Cl2 N4 O2 S3 |
|---|---|
| Calculated formula | C27 H24 Cl2 N4 O2 S3 |
| SMILES | C(#N)C(C#N)=C1C=CC(=C2C(CCCC)=C(C(=C3C=CC(=C(C#N)C#N)S3)S2(=O)=O)CCCC)S1.C(Cl)Cl |
| Title of publication | Exploration of ground and excited electronic states of aromatic and quinoid S,S-dioxide terthiophenes. Complementary systems for enhanced electronic organic materials. |
| Authors of publication | Casado, Juan; Zgierski, Marek Z; Ewbank, Paul C; Burand, Michael W; Janzen, Daron E; Mann, Kent R; Pappenfus, Ted M; Berlin, Anna; Pérez-Inestrosa, Ezequiel; Ortiz, Rocío Ponce; López Navarrete, Juan T |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Journal issue | 31 |
| Pages of publication | 10134 - 10144 |
| a | 9.8167 ± 0.0007 Å |
| b | 10.4061 ± 0.0007 Å |
| c | 14.878 ± 0.001 Å |
| α | 104.959 ± 0.001° |
| β | 91.728 ± 0.001° |
| γ | 105.962 ± 0.001° |
| Cell volume | 1403.33 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0525 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0754 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4101545.cif |
| 178761 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/15. |
4101545.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101545.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101545.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4101545.cif |
| 396 | 2008-06-20 | Adding new CIF files from J-Am-Chem-Soc-2006/. |
4101545.cif |
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Users of the data should acknowledge the original authors of the
structural data.