Information card for entry 7205189

Structure parameters

• 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 ų
• 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