Information card for entry 1506013

Structure parameters

• Formula: C29 H34 B F3 N2 O2
• Calculated formula: C29 H34 B F3 N2 O2
• SMILES: [B]1([O]=C(Nc2c1cccc2)C(F)(F)F)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.N(C=O)(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: 10.108 ± 0.002 Å
• b: 11.843 ± 0.002 Å
• c: 12.309 ± 0.003 Å
• α: 96.43 ± 0.003°
• β: 91.237 ± 0.004°
• γ: 111.589 ± 0.003°
• Cell volume: 1358.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No