Information card for entry 4118997

Structure parameters

• Formula: C80 H68 B2 Cl4 N4 S2
• Calculated formula: C80 H68 B2 Cl4 N4 S2
• SMILES: C1(=C([B](C(=C1c1ccccc1)c1ccccc1)([n]1ccc(N(C)C)cc1)c1sc(cc1)c1sc([B]2(C(=C(C(=C2c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)[n]2ccc(N(C)C)cc2)cc1)c1ccccc1)c1ccccc1.ClCCl.ClCCl
• 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: 12.8065 ± 0.0005 Å
• b: 16.3767 ± 0.0007 Å
• c: 15.7886 ± 0.0007 Å
• α: 90°
• β: 90.731 ± 0.002°
• γ: 90°
• Cell volume: 3311 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No