Information card for entry 2008176

Structure parameters

• Common name: SN 18071.Ts
• Chemical name: 1,4-bis[4-(1-pyridinium)styryl)]benzene ditosylate
• Formula: C46 H40 N2 O6 S2
• Calculated formula: C46 H40 N2 O6 S2
• SMILES: c1cccc[n+]1c1ccc(cc1)/C=C/c1ccc(/C=C/c2ccc([n+]3ccccc3)cc2)cc1.O=S(=O)([O-])c1ccc(cc1)C.O=S(=O)([O-])c1ccc(cc1)C
• Title of publication: 1,4-Bis[4-(1-pyridinium)styryl]benzene ditosylate
• Authors of publication: Clark, George R.; Denny, William A.; Squire, Christopher J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 230 - 232
• a: 7.2454 ± 0.0003 Å
• b: 9.1927 ± 0.0004 Å
• c: 15.6539 ± 0.0007 Å
• α: 92.418 ± 0.001°
• β: 99.687 ± 0.001°
• γ: 112.666 ± 0.001°
• Cell volume: 941.79 ± 0.07 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No