Information card for entry 4066358

Structure parameters

• Formula: C24.5 H28 B F N O0.5 S
• Calculated formula: C24.5 H28 B F N O0.5 S
• SMILES: O=C(C)C.S1c2c([B-](F)(c3c1cccc3)c1c(cc([N+](C)(C)C)cc1C)C)cccc2
• 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: 8.948 ± 0.003 Å
• b: 35.296 ± 0.011 Å
• c: 13.556 ± 0.004 Å
• α: 90°
• β: 96.815 ± 0.005°
• γ: 90°
• Cell volume: 4251 ± 2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.1175
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1764
• 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