Information card for entry 4512186

Structure parameters

• Chemical name: 2,5-difluorophenylboronic acid
• Formula: C6 H5 B F2 O2
• Calculated formula: C6 H5 B F2 O2
• SMILES: Fc1c(cc(F)cc1)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: 4.9578 ± 0.0004 Å
• b: 5.5256 ± 0.0004 Å
• c: 23.484 ± 0.002 Å
• α: 90°
• β: 93.974 ± 0.008°
• γ: 90°
• Cell volume: 641.79 ± 0.09 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: 0.0503
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No