Information card for entry 1506011

Structure parameters

• Formula: C32 H44 B F3 N4 O S
• Calculated formula: C32 H44 B F3 N4 O S
• SMILES: [B]1(OC(=Nc2c1cccc2)C(F)(F)F)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[N+](C)(C)=S(N(C)C)N(C)C
• Title of publication: Hybrid Lewis acid/hydrogen-bond donor receptor for fluoride.
• Authors of publication: Hudnall, Todd W.; Melaïmi, Mohand; Gabbaï, François P
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 13
• Pages of publication: 2747 - 2749
• a: 10.181 ± 0.004 Å
• b: 11.863 ± 0.004 Å
• c: 14.548 ± 0.005 Å
• α: 95.352 ± 0.007°
• β: 107.107 ± 0.006°
• γ: 106.137 ± 0.006°
• Cell volume: 1583.6 ± 1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0764
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No