Information card for entry 1554832

Structure parameters

• Chemical name: 4-(dimethylamino)-1-((isopropylimino)(phenyl)methyl)pyridin- 1-ium trifluoromethanesulfonate
• Formula: C18 H22 F3 N3 O3 S
• Calculated formula: C18 H22 F3 N3 O3 S
• SMILES: C(=N\C(C)C)(c1ccccc1)/[n+]1ccc(cc1)N(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: 8.4815 ± 0.0002 Å
• b: 11.074 ± 0.0003 Å
• c: 21.3223 ± 0.0006 Å
• α: 90°
• β: 93.426 ± 0.001°
• γ: 90°
• Cell volume: 1999.1 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0388
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No