Information card for entry 4107621

Structure parameters

• Common name: Compound_7a
• Chemical name: Potassium 18-Crown-6 [(2-(Fluorodimethylsilyl)phenyl]fluorodimesitylborate
• Formula: C42 H64 B F2 K O7 Si
• Calculated formula: C42 H64 B F2 K O7 Si
• SMILES: c1(ccccc1[B](c1c(cc(cc1C)C)C)(c1c(cc(cc1C)C)C)F)[Si](C)(C)[F][K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[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: 11.549 ± 0.0002 Å
• b: 21.146 ± 0.0004 Å
• c: 18.496 ± 0.0004 Å
• α: 90°
• β: 98.478 ± 0.001°
• γ: 90°
• Cell volume: 4467.64 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No