Information card for entry 7155735

Structure parameters

• Formula: C30 H29 B F10 Li N
• Calculated formula: C30 H29 B F10 Li N
• SMILES: B12C([Li]([NH]3C(CCCC3(C)C)(C)C)([F]c3c2c(c(c(c3F)F)F)F)[F]c2c1c(c(c(c2F)F)F)F)CCc1ccccc1
• 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: 12.3926 ± 0.0009 Å
• b: 14.9007 ± 0.0013 Å
• c: 16.795 ± 0.0014 Å
• α: 72.685 ± 0.005°
• β: 82.243 ± 0.005°
• γ: 84.547 ± 0.005°
• Cell volume: 2928.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No