Information card for entry 4107624

Structure parameters

• Common name: Compound_8b
• Chemical name: Potassium [2.2.2]Cryptand [(2-(Fluorodiphenylsilyl)phenyl]fluorodimesitylborate
• Formula: C54 H74 B F2 K N2 O7 Si
• Calculated formula: C54 H74 B F2 K N2 O7 Si
• SMILES: [Si]1(F)([F][B](c2c1cccc2)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1ccccc1)c1ccccc1.[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]5CC[O]4CC8)CC[O]7CC[O]6CC9.O
• 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: 14.465 ± 0.0002 Å
• b: 14.469 ± 0.0003 Å
• c: 14.75 ± 0.0004 Å
• α: 75.282 ± 0.001°
• β: 65.59 ± 0.001°
• γ: 88.493 ± 0.001°
• Cell volume: 2708.02 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1821
• Weighted residual factors for all reflections included in the refinement: 0.2177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No