Information card for entry 7214813

Structure parameters

• Formula: C16 H12 F3 N O4
• Calculated formula: C16 H12 F3 N O4
• SMILES: OC(=O)c1ccc(cc1)/C=C/c1cc[nH+]cc1.O=C([O-])C(F)(F)F
• 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: 7.258 ± 0.0009 Å
• b: 8.4271 ± 0.001 Å
• c: 12.6094 ± 0.0015 Å
• α: 77.86 ± 0.002°
• β: 75.529 ± 0.002°
• γ: 72.829 ± 0.003°
• Cell volume: 705.67 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0643
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No