Information card for entry 7133111

Structure parameters

• Chemical name: ts240117-kakt1-150K_autored
• Formula: C25 H19 F3 O4 S
• Calculated formula: C25 H19 F3 O4 S
• SMILES: [o+]1c2c(c(C#Cc3c(cc(cc3C)C)C)c3ccccc13)cccc2.S(=O)(=O)([O-])C(F)(F)F
• 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: 7.3296 ± 0.0002 Å
• b: 14.8403 ± 0.0004 Å
• c: 19.798 ± 0.0006 Å
• α: 90°
• β: 99.989 ± 0.003°
• γ: 90°
• Cell volume: 2120.85 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No