Information card for entry 7133110

Structure parameters

• Chemical name: ts221118-tsue
• Formula: C27 H25 F3 O5 S
• Calculated formula: C27 H25 F3 O5 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.O(c1ccc([C+](C#Cc2c(cc(cc2C)C)C)c2ccc(OC)cc2)cc1)C
• 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: 30.2694 ± 0.0006 Å
• b: 7.47312 ± 0.00014 Å
• c: 21.66 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4899.64 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No