Information card for entry 7132095

Structure parameters

• Formula: C49 H66 B N3
• Calculated formula: C49 H66 B N3
• SMILES: N1(C(N(C(=C1C)C)C(C)C)=C(N(C)c1c(cccc1C(C)C)C(C)C)c1ccc(cc1)B(c1c(cc(cc1C)C)C)c1c(C)cc(cc1C)C)C(C)C
• 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: 18.0325 ± 0.0001 Å
• b: 14.8934 ± 0.0001 Å
• c: 32.4245 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8708.09 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No