Information card for entry 2020544

Structure parameters

• Common name: 2,6-Difluorocinnamic acid
• Chemical name: 3-(2,6-Difluorophenyl)prop-2-enoic acid
• Formula: C9 H6 F2 O2
• Calculated formula: C9 H6 F2 O2
• SMILES: c1(cccc(c1/C=C/C(=O)O)F)F
• 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: 3.8856 ± 0.0003 Å
• b: 19.292 ± 0.0011 Å
• c: 10.9859 ± 0.0006 Å
• α: 90°
• β: 92.221 ± 0.006°
• γ: 90°
• Cell volume: 822.9 ± 0.09 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes