Information card for entry 7200926

Structure parameters

• Common name: 6-(trifluoromethyl)-3-pyridylboronic acid
• Chemical name: 6-(trifluoromethyl)-3-pyridylboronic acid
• Formula: C6 H5 B F3 N O2
• Calculated formula: C6 H5 B F3 N O2
• Title of publication: Trifluoromethyl-substituted pyridyl- and pyrazolylboronic acids and esters: synthesis and Suzuki‒Miyaura cross-coupling reactions
• Authors of publication: Clapham, Kate M.; Batsanov, Andrei S.; Bryce, Martin R.; Tarbit, Brian
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 2155 - 2161
• a: 7.7372 ± 0.0009 Å
• b: 7.0418 ± 0.0009 Å
• c: 13.8744 ± 0.0017 Å
• α: 90°
• β: 95.18 ± 0.01°
• γ: 90°
• Cell volume: 752.84 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0493
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No