Information card for entry 7133112

Structure parameters

• Chemical name: ts240206-tsue2-150K_auto
• Formula: C24 H19 B F4 O
• Calculated formula: C24 H19 B F4 O
• SMILES: [o+]1c2ccccc2c(c2c1cccc2)C#Cc1c(cc(cc1C)C)C.[B](F)(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: 6.8567 ± 0.0003 Å
• b: 19.3806 ± 0.0009 Å
• c: 14.5799 ± 0.0006 Å
• α: 90°
• β: 93.309 ± 0.004°
• γ: 90°
• Cell volume: 1934.25 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2488
• Weighted residual factors for all reflections included in the refinement: 0.2605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No