Information card for entry 4512185

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: 4.15299 ± 0.00007 Å
• b: 5.11382 ± 0.00009 Å
• c: 30.7324 ± 0.0005 Å
• α: 90°
• β: 90.0696 ± 0.0014°
• γ: 90°
• Cell volume: 652.683 ± 0.019 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No