Information card for entry 4512183

Structure parameters

• Common name: o,m,p-trifluorophenylboronic acid
• Chemical name: 2,3,4-trifluorophenylboronic acid
• Formula: C6 H4 B F3 O2
• Calculated formula: C6 H4 B F3 O2
• SMILES: Fc1c(F)c(F)ccc1B(O)O
• Title of publication: Hydrogen-Bonded Dimeric Synthon of Fluoro-Substituted Phenylboronic Acids versus Supramolecular Organization in Crystals
• Authors of publication: Madura, Izabela D.; Czerwińska, Karolina; Sołdańska, Dominika
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5912
• a: 4.3762 ± 0.0003 Å
• b: 5.0241 ± 0.0003 Å
• c: 15.6401 ± 0.0011 Å
• α: 96.483 ± 0.006°
• β: 94.143 ± 0.006°
• γ: 92.835 ± 0.006°
• Cell volume: 340.2 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.034
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No