Information card for entry 4117678

Structure parameters

• Formula: C49 H72 B2 Cl2 F2 N6 S2
• Calculated formula: C49 H72 B2 Cl2 F2 N6 S2
• Title of publication: Planarized Triarylboranes: Stabilization by Structural Constraint and Their Plane-to-Bowl Conversion
• Authors of publication: Zhiguo Zhou; Atsushi Wakamiya; Tomokatsu Kushida; Shigehiro Yamaguchi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 4529 - 4532
• a: 10.6959 ± 0.0009 Å
• b: 14.8075 ± 0.0013 Å
• c: 15.5236 ± 0.0013 Å
• α: 85.815 ± 0.002°
• β: 84.448 ± 0.002°
• γ: 84.235 ± 0.002°
• Cell volume: 2429.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1164
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No