Information card for entry 7152502

Structure parameters

• Common name: borafluorenylpicoline-CH3CN-solvate
• Formula: C38 H26 B2 N3
• Calculated formula: C38 H26 B2 N3
• SMILES: c1cccc2C[B]3(c4ccccc4c4ccccc34)[n]3ccccc3C[B]3(c4ccccc4c4ccccc34)[n]12.CC#N
• 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: 19.7442 ± 0.0008 Å
• b: 8.9337 ± 0.0004 Å
• c: 16.7141 ± 0.0007 Å
• α: 90°
• β: 103.467 ± 0.001°
• γ: 90°
• Cell volume: 2867.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0656
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No