Information card for entry 1573011

Structure parameters

• Formula: C44 H30 B2
• Calculated formula: C44 H30 B2
• 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: 9.092 ± 0.0003 Å
• b: 10.7481 ± 0.0003 Å
• c: 15.4529 ± 0.0005 Å
• α: 92.2249 ± 0.0014°
• β: 103.007 ± 0.0013°
• γ: 95.7954 ± 0.0012°
• Cell volume: 1460.87 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No