Information card for entry 4117675

Structure parameters

• Formula: C25 H21 B O
• Calculated formula: C25 H21 B O
• SMILES: B12c3c4cccc3C(c3c1c(ccc3)C(=O)c1c2c(ccc1)C4(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: 12.223 ± 0.002 Å
• b: 9.4772 ± 0.0016 Å
• c: 15.291 ± 0.003 Å
• α: 90°
• β: 92.182 ± 0.004°
• γ: 90°
• Cell volume: 1770 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0741
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No