Information card for entry 1507623

Structure parameters

• Formula: C16 H16 B F3 K N O
• Calculated formula: C16 H16 B F3 K N O
• SMILES: [K+].F[B](F)(F)C(=N([O-])CCc1ccccc1)Cc1ccccc1
• Title of publication: Synthesis of acyltrifluoroborates.
• Authors of publication: Dumas, Aaron M.; Bode, Jeffrey W.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2138 - 2141
• a: 16.9479 ± 0.0013 Å
• b: 8.3269 ± 0.0005 Å
• c: 22.8887 ± 0.0013 Å
• α: 90°
• β: 99.485 ± 0.006°
• γ: 90°
• Cell volume: 3186 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No