Information card for entry 7715434

Structure parameters

• Formula: C13 B F13 O3 S
• Calculated formula: C13 B F13 O3 S
• SMILES: S(=O)(=O)(OB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F
• 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: 33.0522 ± 0.0015 Å
• b: 11.2332 ± 0.0006 Å
• c: 8.4733 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3146 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No