Information card for entry 4512184

Structure parameters

• Common name: o,o,p-trifluorophenylboronic acid
• Chemical name: 2,4,6-trifluorophenylboronic acid
• Formula: C6 H4 B F3 O2
• Calculated formula: C6 H4 B F3 O2
• SMILES: Fc1c(c(F)cc(F)c1)B(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: 5.00301 ± 0.0001 Å
• b: 5.33367 ± 0.0001 Å
• c: 24.2178 ± 0.0004 Å
• α: 90°
• β: 90.2585 ± 0.0017°
• γ: 90°
• Cell volume: 646.23 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No