Information card for entry 4038204

Structure parameters

• Common name: ta17
• Formula: C25 H22 F3 N2 O2 P S
• Calculated formula: C25 H22 F3 N2 O2 P S
• SMILES: S(=O)([O-])(=Nc1ccncc1)C(F)(F)F.[P+](C)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 10.2414 ± 0.0004 Å
• b: 17.5228 ± 0.0006 Å
• c: 14.1388 ± 0.0005 Å
• α: 90°
• β: 107.322 ± 0.0012°
• γ: 90°
• Cell volume: 2422.25 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No