Information card for entry 1552506

Structure parameters

• Formula: C28 H27 B O
• Calculated formula: C28 H27 B O
• SMILES: O1B(C(=C(C(=C(C1=C(c1ccccc1)c1ccccc1)C)C)C)C)c1ccccc1
• Title of publication: Dimeric boroles: effective sources of monomeric boroles for heterocycle synthesis.
• Authors of publication: Su, Xiaojun; Baker, J. J.; Martin, Caleb D.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 126 - 131
• a: 8.7781 ± 0.0009 Å
• b: 10.9283 ± 0.0011 Å
• c: 12.3004 ± 0.0012 Å
• α: 70.809 ± 0.004°
• β: 87.538 ± 0.005°
• γ: 79.597 ± 0.005°
• Cell volume: 1095.91 ± 0.19 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: 0.0648
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No