Information card for entry 7715432

Structure parameters

• Formula: C46 H12 B2 Cl6 F22 N2
• Calculated formula: C46 H12 B2 Cl6 F22 N2
• Title of publication: Direct C-H electrophilic borylation with (C₆F₅)₂B-NTf₂ to generate B-N dibenzo[<i>a</i>,<i>h</i>]pyrenes.
• Authors of publication: Nguyen, Tony; Dutton, Jason L.; Chang, Chia Yun; Zhou, Wen; Piers, Warren E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 7273 - 7281
• a: 14.8212 ± 0.0013 Å
• b: 10.0171 ± 0.0008 Å
• c: 17.0876 ± 0.0012 Å
• α: 90°
• β: 115.304 ± 0.006°
• γ: 90°
• Cell volume: 2293.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• 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: 0.0821
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No