Information card for entry 7715433

Structure parameters

• Formula: C102 H87.47 B2 F20 N4 O6
• Calculated formula: C102 H87.466 B2 F20 N4 O6
• 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: 13.2106 ± 0.0009 Å
• b: 10.7119 ± 0.0007 Å
• c: 32.53 ± 0.002 Å
• α: 90°
• β: 95.306 ± 0.004°
• γ: 90°
• Cell volume: 4583.6 ± 0.5 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• 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: 0.0842
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.2032
• Weighted residual factors for all reflections included in the refinement: 0.2417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No