Information card for entry 1554831

Structure parameters

• Chemical name: (Z)-4-(dimethylamino)-1-(1-(mesitylamino)-2,2-dimethylpropyl)pyridin-1-ium trifluoromethanesulfonate
• Formula: C22 H30 F3 N3 O3 S
• Calculated formula: C22 H30 F3 N3 O3 S
• SMILES: N(=C([n+]1ccc(N(C)C)cc1)\C(C)(C)C)/c1c(cc(cc1C)C)C.S(=O)(=O)([O-])C(F)(F)F
• 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: 15.441 ± 0.002 Å
• b: 10.924 ± 0.001 Å
• c: 27.769 ± 0.006 Å
• α: 90°
• β: 90.9 ± 0.02°
• γ: 90°
• Cell volume: 4683.4 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No