Information card for entry 7133114

Structure parameters

• Chemical name: ts240209-tsue1-150K_auto
• Formula: C26 H19 F6 N O5 S2
• Calculated formula: C26 H19 F6 N O5 S2
• SMILES: S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.[o+]1c2c(c(C#Cc3c(cc(cc3C)C)C)c3ccccc13)cccc2
• Title of publication: Crystallographic and spectroscopic studies on persistent triarylpropargyl cations.
• Authors of publication: Shimajiri, Takuya; Tsue, Taiga; Koakutsu, Shumpei; Ishigaki, Yusuke; Suzuki, Takanori
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 56
• Pages of publication: 7152 - 7155
• a: 14.2426 ± 0.00018 Å
• b: 14.5647 ± 0.0002 Å
• c: 15.1706 ± 0.0002 Å
• α: 117.808 ± 0.0014°
• β: 98.1608 ± 0.0011°
• γ: 104.991 ± 0.0012°
• Cell volume: 2558.64 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0376
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No