Information card for entry 7132258

Structure parameters

• Formula: C36 H45 B
• Calculated formula: C36 H45 B
• Title of publication: Skeletal rearrangement of a boron-containing annulenic molecule into a macrocycle bridged by an electronically stabilized boron cation
• Authors of publication: Murata, Yukihiro; Özen, Cihan; Maeda, Satoshi; Fukushima, Takanori; Shoji, Yoshiaki
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 23.31009 ± 0.00011 Å
• b: 9.47225 ± 0.00005 Å
• c: 24.91264 ± 0.00013 Å
• α: 90°
• β: 97.6346 ± 0.0005°
• γ: 90°
• Cell volume: 5451.93 ± 0.05 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No