Information card for entry 7155731

Structure parameters

• Formula: C42 H30 B2 F20 Li N
• Calculated formula: C42 H30 B2 F20 Li N
• SMILES: [Li]12([NH]3C(CCCC3(C)C)(C)C)[F]c3c([B]45([H][B]4(C5CCc4ccccc4)(c4c([F]1)c(F)c(F)c(F)c4F)c1c([F]2)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c(c(c(c3F)F)F)F
• Title of publication: Borata-Wittig Olefination Reactions of Ketones, Carboxylic Esters and Amides with Bis(pentafluorophenyl)borata-alkene Reagents
• Authors of publication: Erker, Gerhard; Wang, Tongdao; Kohrt, Sonja; Daniliuc, Constantin Gabriel; Kehr, Gerald
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 10.1438 ± 0.0008 Å
• b: 19.1936 ± 0.0016 Å
• c: 10.2323 ± 0.0008 Å
• α: 90°
• β: 91.835 ± 0.009°
• γ: 90°
• Cell volume: 1991.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No