Information card for entry 7121551

Structure parameters

• Formula: C44 H36 B N
• Calculated formula: C44 H36 B N
• 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: 10.379 ± 0.003 Å
• b: 18.921 ± 0.005 Å
• c: 8.611 ± 0.002 Å
• α: 90°
• β: 109.582 ± 0.003°
• γ: 90°
• Cell volume: 1593.2 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No