Information card for entry 4101420

Structure parameters

• Common name: 1-dimesitylboron-8-trimethylammoniummethane-naphthalenediyl - triflate
• Formula: C33 H39 B F3 N O3 S
• Calculated formula: C33 H39 B F3 N O3 S
• SMILES: B(c1cccc2cccc(C[N+](C)(C)C)c12)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Fluoride ion capture from water with a cationic borane.
• Authors of publication: Chiu, Ching-Wen; Gabbaï, François P
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 44
• Pages of publication: 14248 - 14249
• a: 14.135 ± 0.003 Å
• b: 15.099 ± 0.003 Å
• c: 16.702 ± 0.003 Å
• α: 65.97 ± 0.004°
• β: 72.914 ± 0.004°
• γ: 81.375 ± 0.004°
• Cell volume: 3110.2 ± 1 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1535
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No