Information card for entry 7132089

Structure parameters

• Formula: C32 H45 F3 N3 O3 S
• Calculated formula: C31.999 H45 F2.997 N3 O2.997 S0.999
• Title of publication: Introducing an orthogonally polarized electron-rich alkene: synthesis of a zwitterionic boron-containing π-conjugated system
• Authors of publication: Chrysochos, Nicolas; Pätsch, Sebastian; Elvers, Benedict Josua; Krummenacher, Ivo; Muneshwar , Nandeshwar; Ganesan, Prabusankar; Braunschweig, Holger; Schulzke, Carola; Ravat, Prince; Jana, Anukul
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 10.953 ± 0.002 Å
• b: 16.805 ± 0.003 Å
• c: 18.971 ± 0.004 Å
• α: 90°
• β: 106.36 ± 0.03°
• γ: 90°
• Cell volume: 3350.5 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0884
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No