Information card for entry 4037774

Structure parameters

• Formula: C49 H47 Al F15 N2 O3 P
• Calculated formula: C49 H47 Al F15 N2 O3 P
• SMILES: P(=[O][Al](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)(OC(=O)C1=NCCN1c1c(cccc1C(C)C)C(C)C)(C(C)(C)C)C(C)(C)C.c1(ccccc1)C
• 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: 11.0128 ± 0.0003 Å
• b: 12.0642 ± 0.0003 Å
• c: 20.6781 ± 0.0006 Å
• α: 83.247 ± 0.002°
• β: 75.607 ± 0.002°
• γ: 66.202 ± 0.003°
• Cell volume: 2434.35 ± 0.13 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0508
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No