Information card for entry 7155734

Structure parameters

• Formula: C38 H50 B F10 Li N2 O
• Calculated formula: C38 H50 B F10 Li N2 O
• SMILES: [O]12C3(C(CCN4C(CCCC4(C)C)(C)C)[B]41c1c([F][Li]2([F]c2c4c(c(c(c2F)F)F)F)[NH]2C(CCCC2(C)C)(C)C)c(F)c(F)c(F)c1F)CCCC3
• 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: 11.386 ± 0.0002 Å
• b: 12.1287 ± 0.0003 Å
• c: 15.1316 ± 0.0003 Å
• α: 91.934 ± 0.002°
• β: 94.577 ± 0.001°
• γ: 99.948 ± 0.001°
• Cell volume: 2049.25 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.0744
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No