Information card for entry 7041853

Structure parameters

• Formula: C22 H27 F3 N2 O3 S Se
• Calculated formula: C22 H27 F3 N2 O3 S Se
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[N+]1(c2c(cc(cc2C)C)C)=C(N(c2c(cc(cc2C)C)C)CC1)[SeH]
• 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: 33.69 ± 0.004 Å
• b: 8.5921 ± 0.0009 Å
• c: 18.017 ± 0.002 Å
• α: 90°
• β: 110.24 ± 0.007°
• γ: 90°
• Cell volume: 4893.3 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No