Information card for entry 7119121

Structure parameters

• Common name: Pentaphenyl-1,2-oxaborine
• Formula: C34 H25 B O
• Calculated formula: C34 H25 B O
• SMILES: O1B(C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Oxygen insertion into boroles as a route to 1,2-oxaborines
• Authors of publication: Sam Yruegas; Dayna C. Patterson; Caleb D. Martin
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 6658
• a: 9.7747 ± 0.0005 Å
• b: 11.2285 ± 0.0005 Å
• c: 12.079 ± 0.0006 Å
• α: 86.4386 ± 0.0015°
• β: 70.8147 ± 0.0014°
• γ: 85.0255 ± 0.0014°
• Cell volume: 1246.59 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No