Information card for entry 4037770

Structure parameters

• Formula: C22 H7 B Cl2 F8
• Calculated formula: C22 H7 B Cl2 F8
• SMILES: Clc1c(c(Cl)c2cccccc12)B(c1c(F)c(F)cc(F)c1F)c1c(F)c(F)cc(F)c1F
• Title of publication: Axial Chirality around N–P Bonds Induced by Complexation between E(C₆F₅)₃ (E = B, Al) and an N-Phosphine-Oxide-Substituted Imidazolinylidene: A Key Intermediate in the Catalytic Phosphinoylation of CO₂.
• Authors of publication: Asada, Takahiro; Hoshimoto, Yoichi; Kawakita, Takahiro; Kinoshita, Takuya; Ogoshi, Sensuke
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 19.1406 ± 0.0004 Å
• b: 9.6406 ± 0.0002 Å
• c: 11.2647 ± 0.0003 Å
• α: 90°
• β: 105.952 ± 0.003°
• γ: 90°
• Cell volume: 1998.6 ± 0.08 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0411
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No