Information card for entry 7129169

Structure parameters

• Formula: C38 H30 B2 F15 N3 O4
• Calculated formula: C38 H30 B2 F15 N3 O4
• SMILES: Fc1c(O[B](OB2C3(N(c4c2cccc4)C(=[N+](C)C)N(C)C)C2CCCC3CCC2)(Oc2c(F)c(F)c(F)c(F)c2F)Oc2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F
• 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: 12.0414 ± 0.0001 Å
• b: 14.3822 ± 0.0001 Å
• c: 22.5042 ± 0.0002 Å
• α: 90°
• β: 97.152 ± 0.001°
• γ: 90°
• Cell volume: 3866.99 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0424
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No