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Information card for entry 7205189
Preview
| Coordinates | 7205189.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,4-bis(2-(1-ethyl-pyridinium-4-yl)vinyl)benzene di-4- methylbenzenesulphonate tetrahydrate |
|---|---|
| Chemical name | 1,4-bis(2-[1-ethyl-pyridinium-4-yl]vinyl)benzene di-4-methylbenzenesulphonate tetrahydrate |
| Formula | C38 H48 N2 O10 S2 |
| Calculated formula | C38 H48 N2 O10 S2 |
| SMILES | c1cc(cc[n+]1CC)/C=C/c1ccc(/C=C/c2cc[n+](cc2)CC)cc1.[O-]S(=O)(=O)c1ccc(cc1)C.O.O.O=S(=O)([O-])c1ccc(cc1)C.O.O |
| Title of publication | Luminescence induced by strong cation–anion π–π interactions in crystals of viologen analogues |
| Authors of publication | Gutov, Oleksii V.; Rusanov, Eduard B.; Kudryavtsev, Alexey A.; Garasevych, Sergey G.; Slobodyanyuk, Olexandr V.; Yashchuk, Valerii M.; Chernega, Alexander N. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 5 |
| Pages of publication | 1373 |
| a | 9.191 ± 0.002 Å |
| b | 9.3575 ± 0.0019 Å |
| c | 12.722 ± 0.003 Å |
| α | 102.463 ± 0.018° |
| β | 91.268 ± 0.019° |
| γ | 113.86 ± 0.016° |
| Cell volume | 969.7 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1421 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.1227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.179 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7205189.cif |
| 180382 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/51. |
7205189.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205189.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205189.cif |
| 14569 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7205188, 7205189, 7205190, 7205191, 7205192, 7205193 via cif-deposit CGI script. |
7205189.cif |
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