Information card for entry 7152513

Structure parameters

• Common name: diethylboronpicoline-4trifluorotolualdehyde
• Formula: C18 H21 B F3 N O
• Calculated formula: C18 H21 B F3 N O
• SMILES: c1cccc2CC(c3ccc(cc3)C(F)(F)F)O[B](CC)(CC)[n]12
• Title of publication: 1,2-Nucleophilic addition of 2-(picolyl)organoboranes to nitrile, aldehyde, ketone, and amide.
• Authors of publication: Son, Jung-Ho; Hoefelmeyer, James D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 33
• Pages of publication: 6656 - 6664
• a: 8.3937 ± 0.0006 Å
• b: 10.2137 ± 0.0007 Å
• c: 11.238 ± 0.0012 Å
• α: 108.665 ± 0.001°
• β: 102.699 ± 0.001°
• γ: 100.782 ± 0.001°
• Cell volume: 855.21 ± 0.12 ų
• Cell temperature: 109 ± 2 K
• Ambient diffraction temperature: 109 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No