Information card for entry 4081850

Structure parameters

• Formula: C18 H30 B N
• Calculated formula: C18 H30 B N
• SMILES: [BH]12[N](Cc3ccccc13)(CC(C2)(C)C)CCC(C)(C)C
• Title of publication: Electrophilic C‒H Borylation and Related Reactions of B‒H Boron Cations
• Authors of publication: Prokofjevs, Aleksandrs; Jermaks, Janis; Borovika, Alina; Kampf, Jeff W.; Vedejs, Edwin
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 22
• Pages of publication: 6701
• a: 6.0015 ± 0.0002 Å
• b: 10.1798 ± 0.0002 Å
• c: 13.9479 ± 0.0003 Å
• α: 80.093 ± 0.0006°
• β: 88.3963 ± 0.0006°
• γ: 85.7197 ± 0.0006°
• Cell volume: 836.99 ± 0.04 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No