Information card for entry 2016122

Structure parameters

• Chemical name: 4-[2-(4-pyridyl)ethenyl]pyridinium 2-carboxybenzenesulfonate
• Formula: C19 H16 N2 O5 S
• Calculated formula: C19 H16 N2 O5 S
• SMILES: S(=O)(=O)([O-])c1c(C(=O)O)cccc1.n1ccc(cc1)\C=C/c1cc[nH+]cc1
• Title of publication: Different supramolecular assemblies in two 1:1 proton-transfer compounds of sulfobenzoic acids with aromatic amines
• Authors of publication: Zhang, Jing; Zhu, Long-Guan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o484 - o486
• a: 8.7451 ± 0.0011 Å
• b: 10.0346 ± 0.0013 Å
• c: 10.7877 ± 0.0014 Å
• α: 95.377 ± 0.001°
• β: 104.954 ± 0.001°
• γ: 104.047 ± 0.002°
• Cell volume: 874.82 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0492
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes