Information card for entry 7041854

Structure parameters

• Formula: C22 H27 F3 N2 O3 S2
• Calculated formula: C22 H27 F3 N2 O3 S2
• SMILES: S(=O)(=O)([O-])C(F)(F)F.SC1=[N+](c2c(cc(cc2C)C)C)CCN1c1c(cc(cc1C)C)C
• Title of publication: N-Heterocyclic carbene stabilized parent sulfenyl, selenenyl, and tellurenyl cations (XH(+), X = S, Se, Te).
• Authors of publication: Liu, Liu Leo; Zhu, Diya; Cao, Levy L.; Stephan, Douglas W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 10
• Pages of publication: 3095 - 3099
• a: 8.783 ± 0.013 Å
• b: 16.48 ± 0.02 Å
• c: 17.56 ± 0.02 Å
• α: 73.04 ± 0.06°
• β: 89.36 ± 0.05°
• γ: 78.37 ± 0.04°
• Cell volume: 2378 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1027
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.1885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No