Information card for entry 4342296

Structure parameters

• Formula: C45 H40 B N O
• Calculated formula: C45 H40 B N O
• SMILES: O=C1N(C23CC4CC(C2)CC(C3)C4)B(C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Ring expansion reactions of pentaphenylborole with dipolar molecules as a route to seven-membered boron heterocycles.
• Authors of publication: Huang, Kexuan; Martin, Caleb D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 1869 - 1875
• a: 10.7271 ± 0.0008 Å
• b: 14.1716 ± 0.001 Å
• c: 14.697 ± 0.0011 Å
• α: 65.813 ± 0.002°
• β: 81.033 ± 0.002°
• γ: 87.04 ± 0.002°
• Cell volume: 2013 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No