Information card for entry 4129910

Structure parameters

• Formula: C6 H9 B F3 N O
• Calculated formula: C6 H9 B F3 N O
• SMILES: [B](F)(F)([N]12C(=O)C(CC1)CC2)F
• Title of publication: Total Synthesis and Characterization of 7-Hypoquinuclidonium Tetrafluoroborate and 7-Hypoquinuclidone BF3 Complex.
• Authors of publication: Liniger, Marc; VanderVelde, David G.; Takase, Michael K.; Shahgholi, Mona; Stoltz, Brian M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 3
• Pages of publication: 969 - 974
• a: 11.4731 ± 0.0004 Å
• b: 8.214 ± 0.0002 Å
• c: 7.6132 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 717.47 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No