Information card for entry 7205193

Structure parameters

• Common name: 1,4-bis(2-(1-methyl-pyridinium-4-yl)vinyl)benzene di-4- methylbenzenesulphonate
• Formula: C36 H36 N2 O6 S2
• Calculated formula: C36 H36 N2 O6 S2
• SMILES: S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].c1(ccc(/C=C/c2cc[n+](cc2)C)cc1)/C=C/c1cc[n+](C)cc1
• 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: 10.806 ± 0.002 Å
• b: 12.627 ± 0.003 Å
• c: 13.592 ± 0.003 Å
• α: 90.359 ± 0.009°
• β: 93.936 ± 0.008°
• γ: 114.693 ± 0.007°
• Cell volume: 1679.8 ± 0.6 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: 0.1411
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No