Information card for entry 4038212

Structure parameters

• Common name: 353
• Formula: C6 H5 F3 N2 O2 S
• Calculated formula: C6 H5 F3 N2 O2 S
• SMILES: C(F)(F)(F)S(=O)([O-])=Nc1cc[nH+]cc1
• 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: 9.3732 ± 0.0007 Å
• b: 7.5696 ± 0.0005 Å
• c: 12.4533 ± 0.0008 Å
• α: 90°
• β: 106.212 ± 0.002°
• γ: 90°
• Cell volume: 848.44 ± 0.1 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.0391
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No