Information card for entry 7226837

Structure parameters

• 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: 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: 3.8271 ± 0.0003 Å
• b: 19.192 ± 0.002 Å
• c: 10.816 ± 0.002 Å
• α: 90°
• β: 91.771 ± 0.011°
• γ: 90°
• Cell volume: 794.05 ± 0.18 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Cell measurement pressure: 500000 kPa
• Ambient diffracton pressure: 500000 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: 0.1198
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No