Information card for entry 7129166

Structure parameters

• Formula: C22 H33 B F3 N3 O4 S
• Calculated formula: C22 H33 B F3 N3 O4 S
• SMILES: O(C)B1N(c2c(C31C1CCCC3CCC1)cccc2)C(=[N+](C)C)N(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Carbon Monoxide Bond Cleavage Mediated by an Intramolecular Frustrated Lewis Pair: Access to New B/N Heterocycles via Selective Incorporation of Single Carbon Atoms
• Authors of publication: Krempner, Clemens; Manankandayalage, Chamila; Unruh, Daniel K.
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 12.6168 ± 0.0003 Å
• b: 8.1837 ± 0.0002 Å
• c: 24.223 ± 0.0005 Å
• α: 90°
• β: 104.245 ± 0.002°
• γ: 90°
• Cell volume: 2424.17 ± 0.1 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0675
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No