Information card for entry 1565818

Structure parameters

• Formula: C16 H24 B F4 N
• Calculated formula: C16 H24 B F4 N
• Title of publication: Metal-free allylic C–H nitrogenation, oxygenation, and carbonation of alkenes by thianthrenation
• Authors of publication: Liu, Ming-Shang; Du, Hai-Wu; Shu, Wei
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1003 - 1008
• a: 26.2135 ± 0.0015 Å
• b: 48.489 ± 0.003 Å
• c: 7.7284 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9823.3 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No