Information card for entry 7116376

Structure parameters

• Common name: Cy2BIM_PhCN
• Formula: C50 H65 B N2
• Calculated formula: C50 H65 B N2
• SMILES: N1(C(C2CCCCC2)[B]([N]=C1c1ccccc1)C1CCCCC1)c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Frustrated Lewis pair behavior of monomeric (boryl)iminomethanes accessed from isocyanide 1,1-hydroboration
• Authors of publication: Brandon R. Barnett; Curtis E. Moore; Arnold L. Rheingold; Joshua S. Figuero
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 541
• a: 12.3306 ± 0.0009 Å
• b: 13.0545 ± 0.001 Å
• c: 25.512 ± 0.002 Å
• α: 90°
• β: 90.626 ± 0.004°
• γ: 90°
• Cell volume: 4106.4 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1134
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No