Information card for entry 7155730

Structure parameters

• Formula: C38 H37 B F10 Li N O
• Calculated formula: C38 H37 B F10 Li N O
• SMILES: [Li]12([O]([B](CCCc3ccccc3)(c3c([F]1)c(F)c(F)c(F)c3F)c1c([F]2)c(F)c(F)c(F)c1F)C(=C)c1ccccc1)[NH]1C(CCCC1(C)C)(C)C
• 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: 10.4348 ± 0.0003 Å
• b: 31.1087 ± 0.0008 Å
• c: 11.4021 ± 0.0003 Å
• α: 90°
• β: 108.364 ± 0.001°
• γ: 90°
• Cell volume: 3512.78 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0401
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No