Information card for entry 7116378

Structure parameters

• Common name: (9-BBN)BIM_CO2
• Formula: C40 H52 B N O2
• Calculated formula: C40 H52 B N O2
• SMILES: O1C(=O)N(C2C3CCCC(CCC3)B12)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: 10.1073 ± 0.0003 Å
• b: 16.6024 ± 0.0004 Å
• c: 20.2451 ± 0.0005 Å
• α: 90°
• β: 94.273 ± 0.001°
• γ: 90°
• Cell volume: 3387.79 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0625
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No