Information card for entry 7055929

Structure parameters

• Formula: C30 H41 Cl2 F3 N2 O3 S
• Calculated formula: C30 H41 Cl2 F3 N2 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[N+]1(=CN(CC1=C)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.C(Cl)Cl
• 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: 20.338 ± 0.007 Å
• b: 16.179 ± 0.005 Å
• c: 21.087 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6939 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1718
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1881
• Weighted residual factors for all reflections included in the refinement: 0.2294
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No