Information card for entry 7129171

Structure parameters

• Formula: C44 H36 B2 F15 N3 O
• Calculated formula: C44 H36 B2 F15 N3 O
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[B]([O]=[B]1[N](c2c(C31C1CCCC3CCC1)cccc2)=C(N(C)C)N(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c1ccccc1
• 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: 11.1366 ± 0.0001 Å
• b: 14.3079 ± 0.0002 Å
• c: 14.5576 ± 0.0002 Å
• α: 112.291 ± 0.001°
• β: 98.888 ± 0.001°
• γ: 105.162 ± 0.001°
• Cell volume: 1986.21 ± 0.05 ų
• Cell temperature: 99.9 ± 0.2 K
• Ambient diffraction temperature: 99.9 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No