Information card for entry 7129167

Structure parameters

• Formula: C24 H39 B F3 N3 O4 S Si
• Calculated formula: C24 H39 B F3 N3 O4 S Si
• SMILES: [Si](OB1C2(N(c3c1cccc3)C(=[N+](C)C)N(C)C)C1CCCC2CCC1)(C)(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: 14.7638 ± 0.0002 Å
• b: 8.108 ± 0.0001 Å
• c: 24.6279 ± 0.0002 Å
• α: 90°
• β: 104.614 ± 0.001°
• γ: 90°
• Cell volume: 2852.7 ± 0.06 ų
• Cell temperature: 99.97 ± 0.16 K
• Ambient diffraction temperature: 99.97 ± 0.16 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No