Information card for entry 7155737

Structure parameters

• Formula: C42 H38 B2 F20 Li2 N2 O2
• Calculated formula: C42 H38 B2 F20 Li2 N2 O2
• SMILES: [B]1([O]([Li]23[NH]4C(C)(C)CCCC4(C)C)[B](O1)([Li]14[NH]5C(C)(C)CCCC5(C)C)(c5c(c(c(c(c5F)F)F)F)[F]3)c3c(c(c(c(c3F)F)F)F)[F]1)(c1c(c(c(c(c1F)F)F)F)[F]2)c1c(c(c(c(c1F)F)F)F)[F]4
• 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: 9.4685 ± 0.0002 Å
• b: 11.0334 ± 0.0002 Å
• c: 21.6455 ± 0.0004 Å
• α: 90°
• β: 93.492 ± 0.001°
• γ: 90°
• Cell volume: 2257.1 ± 0.08 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0767
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No