Information card for entry 7205190

Structure parameters

• Common name: 1,4-bis(2-(1-ethyl-pyridinium-4-yl)vinyl)benzene di-4- methylbenzenesulphonate
• Formula: C38 H40 N2 O6 S2
• Calculated formula: C38 H40 N2 O6 S2
• SMILES: c1cc(cc[n+]1CC)/C=C/c1ccc(cc1)/C=C/c1cc[n+](cc1)CC.c1(ccc(cc1)C)S(=O)(=O)[O-].c1(ccc(cc1)C)S(=O)(=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: 13.279 ± 0.002 Å
• b: 17.696 ± 0.003 Å
• c: 14.791 ± 0.002 Å
• α: 90°
• β: 101.907 ± 0.004°
• γ: 90°
• Cell volume: 3400.9 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1158
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No