Information card for entry 2240093

Structure parameters

• Chemical name: 4,4'-(Ethene-1,2-diyl)dipyridinium bis(3-carboxybenzenesulfonate)
• Formula: C26 H22 N2 O10 S2
• Calculated formula: C26 H22 N2 O10 S2
• SMILES: c1c(/C=C/c2cc[nH+]cc2)cc[nH+]c1.[O-]S(=O)(=O)c1cccc(c1)C(=O)O.c1(cccc(c1)C(=O)O)S(=O)(=O)[O-]
• Title of publication: Crystal structure of 4,4'-(ethene-1,2-diyl)dipyridinium bis(3-carboxybenzenesulfonate)
• Authors of publication: Wu, Jing; Zhu, Long-Guan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1170
• a: 7.4573 ± 0.0005 Å
• b: 7.8381 ± 0.0006 Å
• c: 11.3111 ± 0.0009 Å
• α: 85.525 ± 0.006°
• β: 86.634 ± 0.006°
• γ: 69.545 ± 0.007°
• Cell volume: 617.22 ± 0.08 ų
• Cell temperature: 170.1 ± 0.2 K
• Ambient diffraction temperature: 170.1 ± 0.2 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: 0.0427
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes