Information card for entry 2020546

Structure parameters

• Chemical name: 3,4-Bis(2,6-difluorophenyl)cyclobutane-1,2-dicarboxylic acid toluene hemisolvate
• Formula: C21.5 H16 F4 O4
• Calculated formula: C21.5 H16 F4 O4
• Title of publication: Monitoring photo-induced transformations in crystals of 2,6-difluorocinnamic acid under ambient conditions
• Authors of publication: Galica, Tomasz; Bakowicz, Julia; Broda, Piotr; Turowska-Tyrk, Ilona
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 593 - 599
• a: 7.6212 ± 0.0005 Å
• b: 10.3137 ± 0.001 Å
• c: 13.1849 ± 0.001 Å
• α: 112.145 ± 0.008°
• β: 96.843 ± 0.006°
• γ: 97.96 ± 0.007°
• Cell volume: 933.94 ± 0.15 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes