Information card for entry 7152508

Structure parameters

• Common name: diethylboronpicoline-14dicyanobenzene
• Formula: C28 H36 B2 N4
• Calculated formula: C28 H36 B2 N4
• SMILES: [B]1([n]2ccccc2C=C(N1)c1ccc(C2=Cc3cccc[n]3[B](CC)(N2)CC)cc1)(CC)CC
• 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: 6.7145 ± 0.0004 Å
• b: 15.9589 ± 0.0009 Å
• c: 23.1949 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2485.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No