Information card for entry 4342299

Structure parameters

• Formula: C41 H31 B O
• Calculated formula: C41 H31 B O
• SMILES: O1C(C(=C(C(=C(c2ccccc2)B1c1ccccc1)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: 12.8212 ± 0.0016 Å
• b: 15.808 ± 0.002 Å
• c: 16.9423 ± 0.0019 Å
• α: 100.047 ± 0.004°
• β: 103.508 ± 0.004°
• γ: 109.228 ± 0.004°
• Cell volume: 3032.1 ± 0.7 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: 0.1098
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.2446
• Weighted residual factors for all reflections included in the refinement: 0.2616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No