Information card for entry 7214816

Structure parameters

• Formula: C40.75 H39 N4 O6.75
• Calculated formula: C40.75 H37 N4 O6.75
• 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: 10.1643 ± 0.0011 Å
• b: 10.1819 ± 0.001 Å
• c: 34.305 ± 0.004 Å
• α: 90°
• β: 95.067 ± 0.003°
• γ: 90°
• Cell volume: 3536.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1337
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.2053
• Weighted residual factors for all reflections included in the refinement: 0.2338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No