Information card for entry 4118993

Structure parameters

• Formula: C35 H31 B S Si
• Calculated formula: C35 H31 B S Si
• SMILES: B1(c2sc(cc2)[Si](C)(C)C)C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• 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: 23.004 ± 0.016 Å
• b: 12.385 ± 0.009 Å
• c: 22.553 ± 0.016 Å
• α: 90°
• β: 115.261 ± 0.011°
• γ: 90°
• Cell volume: 5811 ± 7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No