Information card for entry 1515236

Structure parameters

• Common name: dibenzoborole
• Chemical name: dibenzoborole
• Formula: C21 H19 B
• Calculated formula: C21 H19 B
• SMILES: Cc1cc(C)c(c(c1)C)B1c2ccccc2c2c1cccc2
• Title of publication: Heteroarene-fused boroles: what governs the antiaromaticity and Lewis acidity of the borole skeleton?
• Authors of publication: Iida, Azusa; Sekioka, Anna; Yamaguchi, Shigehiro
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 1461
• a: 7.9976 ± 0.001 Å
• b: 30.448 ± 0.004 Å
• c: 13.5205 ± 0.0018 Å
• α: 90°
• β: 96.2528 ± 0.0005°
• γ: 90°
• Cell volume: 3272.8 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No