Information card for entry 7055928

Structure parameters

• Formula: C24 H29 F3 N2 O3 S
• Calculated formula: C24 H29 F3 N2 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[N+]1(=CN(CC=C1C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Facile syntheses of N-heterocyclic carbene precursors through Cu(ii)- or Ag(i)-catalyzed amination of N-alkynyl formamidines
• Authors of publication: Zhang, Caiyun; Zhang, Fan; Lv, Shichang; Shi, Min; Zhang, Jun
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 5
• Pages of publication: 1889
• a: 15.879 ± 0.003 Å
• b: 9.6304 ± 0.0017 Å
• c: 17.698 ± 0.003 Å
• α: 90°
• β: 111.401 ± 0.003°
• γ: 90°
• Cell volume: 2519.8 ± 0.8 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.1089
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.2176
• Weighted residual factors for all reflections included in the refinement: 0.2508
• 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