Information card for entry 7133824

Structure parameters

• Formula: C29 H24 F3 O5 P S
• Calculated formula: C29 H24 F3 O5 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: 10.5096 ± 0.0006 Å
• b: 15.4521 ± 0.0008 Å
• c: 16.5422 ± 0.0009 Å
• α: 90°
• β: 90.04 ± 0.04°
• γ: 90°
• Cell volume: 2686.4 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0426
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No