Information card for entry 4107623

Structure parameters

• Common name: Compound_8a
• Chemical name: Potassium 18-Crown-6 [(2-(Fluorodiphenylsilyl)phenyl]fluorodimesitylborate
• Formula: C56 H76 B F2 K O8 Si
• Calculated formula: C56 H76 B F2 K O8 Si
• SMILES: F[Si]1([F][B](c2c1cccc2)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1ccccc1)c1ccccc1.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1
• Title of publication: Synthesis of B/Si Bidentate Lewis Acids, o-(Fluorosilyl)(dimesitylboryl)benzenes, and Their Fluoride Ion Affinity
• Authors of publication: Atsushi Kawachi; Atsushi Tani; Junpei Shimada; Yohsuke Yamamoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 4222 - 4223
• a: 16.941 ± 0.0002 Å
• b: 16.524 ± 0.0003 Å
• c: 19.877 ± 0.0003 Å
• α: 90°
• β: 100.718 ± 0.001°
• γ: 90°
• Cell volume: 5467.16 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0946
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.2128
• Weighted residual factors for all reflections included in the refinement: 0.2271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No