Information card for entry 1554830

Structure parameters

• Chemical name: (Z)-1-(1-(mesitylimino)-2,2-dimethylpropyl)pyridin-1-ium triflate
• Formula: C20 H25 F3 N2 O3 S
• Calculated formula: C20 H25 F3 N2 O3 S
• SMILES: C(=N\c1c(cc(cc1C)C)C)(/C(C)(C)C)[n+]1ccccc1.FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Base-stabilized nitrilium ions as convenient imine synthons.
• Authors of publication: van Dijk, Tom; Bakker, Martijn S.; Holtrop, Flip; Nieger, Martin; Slootweg, J. Chris; Lammertsma, Koop
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1461 - 1464
• a: 8.128 ± 0.001 Å
• b: 15.344 ± 0.003 Å
• c: 16.979 ± 0.002 Å
• α: 90°
• β: 102.44 ± 0.01°
• γ: 90°
• Cell volume: 2067.8 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No