Information card for entry 7152516

Structure parameters

• Common name: diphenylboronpicoline-acetonitrile
• Formula: C21 H21 B Cl2 N2
• Calculated formula: C21 H21 B Cl2 N2
• SMILES: c1cccc2C=C(C)N[B](c3ccccc3)(c3ccccc3)[n]12.C(Cl)Cl
• 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: 10.5949 ± 0.0007 Å
• b: 7.6737 ± 0.0005 Å
• c: 24.2686 ± 0.0016 Å
• α: 90°
• β: 100.587 ± 0.001°
• γ: 90°
• Cell volume: 1939.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No