Information card for entry 1576799

Structure parameters

• Formula: C40 H50 F6 N6 O6 P2 S2
• Calculated formula: C40 H50 F6 N6 O6 P2 S2
• Title of publication: Chemoselectivity in the cationic Phospha-Wittig reaction: accessing phosphorus heterocycles, phosphaalkenes, and their annulated [4 + 2] dimers.
• Authors of publication: Royla, Philipp; Schwedtmann, Kai; Gomila, Rosa M.; Frontera, Antonio; Weigand, Jan J.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 4678 - 4687
• a: 25.0983 ± 0.0007 Å
• b: 9.1242 ± 0.0002 Å
• c: 20.5645 ± 0.0004 Å
• α: 90°
• β: 109.348 ± 0.002°
• γ: 90°
• Cell volume: 4443.35 ± 0.19 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No