Information card for entry 7135144

Structure parameters

• Formula: C46 H28 B2
• Calculated formula: C46 H28 B2
• Title of publication: Facile π-extension of boron-doped polycyclic aromatic hydrocarbons by frustrated Lewis pair alkynylation.
• Authors of publication: Chang, Ke-Wei; Lai, Ting-Yi; Chin, To-Jen; Anitha, Mandala; Liu, Yi-Hung; Ishiwari, Fumitaka; Saeki, Akinori; Farrell, Jeffrey M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• a: 59.4616 ± 0.0019 Å
• b: 9.983 ± 0.0003 Å
• c: 21.9645 ± 0.0007 Å
• α: 90°
• β: 105.428 ± 0.0013°
• γ: 90°
• Cell volume: 12568.4 ± 0.7 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: 0.0517
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No