Information card for entry 1573012

Structure parameters

• Formula: C42 H24 B2 F2
• Calculated formula: C42 H24 B2 F2
• SMILES: B12c3c4c(C=C2c2c(C(=C1)c1ccc(cc1)F)cccc2)ccc1B2C=C(c5ccccc5C2=Cc(c41)cc3)c1ccc(cc1)F
• Title of publication: Metal-free alkyne annulation enabling π-extension of boron-doped polycyclic aromatic hydrocarbons.
• Authors of publication: Anitha, Mandala; Chin, To-Jen; Liu, Guan-Cheng; Hsieh, Chi-Tien; Wang, Kuan-Hua; Li, Shu-Li; Cheng, Mu-Jeng; Farrell, Jeffrey M.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 39
• Pages of publication: 16210 - 16215
• a: 8.1524 ± 0.0002 Å
• b: 8.4349 ± 0.0002 Å
• c: 40.5242 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2786.63 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No