Information card for entry 4512182

Structure parameters

• Common name: diorthofluorophenylboronic acid
• Chemical name: 2,6-difluorophenylboronic acid
• Formula: C6 H5 B F2 O2
• Calculated formula: C6 H5 B F2 O2
• SMILES: Fc1c(c(F)ccc1)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: 5.02719 ± 0.00016 Å
• b: 5.39423 ± 0.00015 Å
• c: 23.2334 ± 0.0007 Å
• α: 90°
• β: 91.897 ± 0.003°
• γ: 90°
• Cell volume: 629.69 ± 0.03 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: 0.0361
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No