Information card for entry 4066359

Structure parameters

• Formula: C27 H31 B N2 O S
• Calculated formula: C27 H31 B N2 O S
• SMILES: S1c2c([B](c3c1cccc3)(c1c(cc([N+](C)(C)C)cc1C)C)C#N)cccc2.O=C(C)C
• Title of publication: Synthesis and Lewis Acidic Behavior of a Cationic 9-Thia-10-boraanthracene†
• Authors of publication: Matsumoto, Takeshi; Wade, Casey R.; Gabbaï, François P.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5490
• a: 16.585 ± 0.004 Å
• b: 13.446 ± 0.003 Å
• c: 21.832 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4868.6 ± 1.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No