Information card for entry 7226839

Structure parameters

• Formula: C9 H6 F2 O2
• Calculated formula: C9 H6 F2 O2
• SMILES: Fc1c(c(F)ccc1)/C=C/C(=O)O
• Title of publication: Structural transformations in crystals induced by radiation and pressure. Part 5. The influence of pressure on the course of the photochemical reaction in crystals of 2,6-difluorocinnamic acid
• Authors of publication: Galica, T.; Bąkowicz, J.; Konieczny, K.; Turowska-Tyrk, I.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 46
• Pages of publication: 8871
• a: 3.7896 ± 0.0004 Å
• b: 19.207 ± 0.002 Å
• c: 10.703 ± 0.003 Å
• α: 90°
• β: 91.51 ± 0.011°
• γ: 90°
• Cell volume: 778.8 ± 0.2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Cell measurement pressure: 1100000 kPa
• Ambient diffracton pressure: 1100000 kPa
• 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: 0.1633
• Residual factor for significantly intense reflections: 0.0908
• Weighted residual factors for significantly intense reflections: 0.2382
• Weighted residual factors for all reflections included in the refinement: 0.2958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No