Information card for entry 7133821

Structure parameters

• Formula: C23 H27 Cl3 F3 O4 P S
• Calculated formula: C23 H27 Cl3 F3 O4 P S
• Title of publication: Substituent-dependent [4+2] or [2+2] cycloadditions of phenylallenyl phosphine oxides with arynes.
• Authors of publication: Qin, Yunlong; Zhang, Jianing; Zhang, Congcong; Wang, Qilin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 80
• Pages of publication: 11343 - 11346
• a: 10.2309 ± 0.0002 Å
• b: 22.3914 ± 0.0004 Å
• c: 12.3597 ± 0.0002 Å
• α: 90°
• β: 106.861 ± 0.002°
• γ: 90°
• Cell volume: 2709.69 ± 0.09 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No