Information card for entry 7121553

Structure parameters

• Formula: C40 H41 B N2
• Calculated formula: C40 H41 B N2
• Title of publication: A planarized B-phenyldibenzoborepin: Impacts of the structural constraint on its electronic properties and Lewis acidity
• Authors of publication: Ando, Naoki; Kushida, Tomokatsu; Yamaguchi, Shigehiro
• Journal of publication: Chemical Communications
• Year of publication: 2018
• a: 13.674 ± 0.002 Å
• b: 16.498 ± 0.003 Å
• c: 14.38 ± 0.002 Å
• α: 90°
• β: 108.384 ± 0.0018°
• γ: 90°
• Cell volume: 3078.5 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No