Information card for entry 4118995

Structure parameters

• Formula: C33 H26 B N
• Calculated formula: C33 H26 B N
• Title of publication: 1-Heteroaromatic-Substituted Tetraphenylboroles: π-π Interactions Between Aromatic and Antiaromatic Rings Through a B-C Bond
• Authors of publication: Holger Braunschweig; Alexander Damme; J. Oscar C. Jimenez-Halla; Christian Hörl; Ivo Krummenacher; Thomas Kupfer; Lisa Mailänder; Krzysztof Radacki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 20169 - 20177
• a: 9.915 ± 0.0006 Å
• b: 9.915 ± 0.0006 Å
• c: 25.0921 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2466.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No