Information card for entry 1573014

Structure parameters

• Formula: C50 H30 B2
• Calculated formula: C50 H30 B2
• SMILES: B12C=C(c3ccccc3C1=Cc1c3c4c(C=C5B(c4cc1)C=C(c1c4ccccc4ccc1)c1ccccc51)ccc23)c1c2ccccc2ccc1
• 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: 43.961 ± 0.002 Å
• b: 9.5533 ± 0.0004 Å
• c: 7.9022 ± 0.0004 Å
• α: 90°
• β: 95.191 ± 0.003°
• γ: 90°
• Cell volume: 3305.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No