Information card for entry 7200930

Structure parameters

• Common name: 2-chloro-5-(trifluoromethyl)-4-pyridylboronic acid
• Chemical name: 2-chloro-5-(trifluoromethyl)-4-pyridylboronic acid
• Formula: C6 H4 B Cl F3 N O2
• Calculated formula: C6 H4 B Cl F3 N O2
• SMILES: Clc1ncc(C(F)(F)F)c(c1)B(O)O
• 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: 24.08 ± 0.004 Å
• b: 7.8042 ± 0.0012 Å
• c: 9.3848 ± 0.0014 Å
• α: 90°
• β: 96.42 ± 0.03°
• γ: 90°
• Cell volume: 1752.6 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No