Information card for entry 1576793

Structure parameters

• Formula: C42 H53 F6 N7 O6 P2 S2
• Calculated formula: C42 H53 F6 N7 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: 10.2822 ± 0.0003 Å
• b: 13.2602 ± 0.0004 Å
• c: 17.8827 ± 0.0005 Å
• α: 94.291 ± 0.002°
• β: 97.156 ± 0.003°
• γ: 90.21 ± 0.003°
• Cell volume: 2412.22 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No