Information card for entry 7132094

Structure parameters

• Formula: C39 H47 B F3 N O3 S
• Calculated formula: C39 H47 B F3 N O3 S
• 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: 27.406 ± 0.004 Å
• b: 27.406 ± 0.004 Å
• c: 11.871 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8916 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.1188
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No