Information card for entry 7715430

Structure parameters

• Formula: C14 B F16 N O4 S2
• Calculated formula: C14 B F16 N O4 S2
• SMILES: S1(=[O][B](OS(=O)(=N1)C(F)(F)F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(=O)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: 9.6324 ± 0.0009 Å
• b: 10.7924 ± 0.001 Å
• c: 10.8665 ± 0.001 Å
• α: 65.739 ± 0.001°
• β: 86.565 ± 0.002°
• γ: 69.97 ± 0.002°
• Cell volume: 963.27 ± 0.16 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0598
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No