Information card for entry 7715437

Structure parameters

• Formula: C96 H82 B2 F20 N4 O4
• Calculated formula: C96 H82 B2 F20 N4 O4
• 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: 10.9839 ± 0.0007 Å
• b: 13.2502 ± 0.001 Å
• c: 17.5105 ± 0.0012 Å
• α: 71.475 ± 0.004°
• β: 77.749 ± 0.004°
• γ: 70.273 ± 0.004°
• Cell volume: 2258.8 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.253
• Weighted residual factors for all reflections included in the refinement: 0.2629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No