Information card for entry 4037772

Structure parameters

• Formula: C43 H41 B Cl2 F15 N2 O3 P
• Calculated formula: C43 H41 B Cl2 F15 N2 O3 P
• SMILES: P(=O)(N1C(=[N+](c2c(C(C)C)cccc2C(C)C)CC1)C(=O)O[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C(C)(C)C)C(C)(C)C.ClCCl
• 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: 10.534 ± 0.0003 Å
• b: 21.0599 ± 0.0006 Å
• c: 20.872 ± 0.0006 Å
• α: 90°
• β: 95.002 ± 0.002°
• γ: 90°
• Cell volume: 4612.7 ± 0.2 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 8
• 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: 0.0516
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0293
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No