Information card for entry 4038203

Structure parameters

• Common name: jh96f
• Formula: C22 H40 F3 N3 O2 S
• Calculated formula: C22 H40 F3 N3 O2 S
• SMILES: S(=O)([O-])(=Nc1ccncc1)C(F)(F)F.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Pyridinyl Amide Ion Pairs as Lewis Base Organocatalysts.
• Authors of publication: Helberg, Julian; Ampßler, Torsten; Zipse, Hendrik
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.7164 ± 0.0018 Å
• b: 10.1395 ± 0.0015 Å
• c: 13.851 ± 0.003 Å
• α: 71.337 ± 0.005°
• β: 88.764 ± 0.006°
• γ: 77.117 ± 0.01°
• Cell volume: 1258.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No