Information card for entry 7132257

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: 12.2748 ± 0.0002 Å
• b: 15.648 ± 0.0002 Å
• c: 16.1985 ± 0.0002 Å
• α: 103.97 ± 0.001°
• β: 97.944 ± 0.001°
• γ: 107.094 ± 0.002°
• Cell volume: 2811.6 ± 0.08 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0502
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No