Information card for entry 7214815

Structure parameters

• Formula: C56 H52 N4 O21 S3
• Calculated formula: C56 H52 N4 O21 S3
• SMILES: OC(=O)c1ccc(cc1)/C=C/c1cc[nH+]cc1.OC(=O)c1ccc(cc1)/C=C/c1cc[nH+]cc1.O=C(O)c1ccc(cc1)/C=C/c1cc[nH+]cc1.OC(=O)c1ccc(cc1)/C=C/c1cc[nH+]cc1.S(=O)(=O)(O)[O-].S(=O)(=O)(O)[O-].S(=O)(=O)([O-])[O-].O
• Title of publication: Solid state photodimerization of trans-2-(4-pyridyl)-4-vinylbenzoic acid via salt formation and isomerisation of cyclobutane compounds in solution
• Authors of publication: Kole, Goutam Kumar; Tan, Geok Kheng; Vittal, Jagadese J.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 7438
• a: 11.1151 ± 0.0009 Å
• b: 11.8964 ± 0.0009 Å
• c: 22.1546 ± 0.0018 Å
• α: 91.414 ± 0.002°
• β: 98.911 ± 0.002°
• γ: 110.246 ± 0.002°
• Cell volume: 2705.6 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0998
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No