Information card for entry 4117673

Structure parameters

• Formula: C27 H27 B
• Calculated formula: C27 H27 B
• SMILES: B12c3c4cccc3C(c3c1c(ccc3)C(c1c2c(C4(C)C)ccc1)(C)C)(C)C
• 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: 9.8794 ± 0.001 Å
• b: 18.5005 ± 0.0018 Å
• c: 11.0075 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2011.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No