Information card for entry 1576180

Structure parameters

• Formula: C53 H72 B2 Li N O4
• Calculated formula: C53 H72 B2 Li N O4
• Title of publication: Regioselective C(sp³)–H Borylation via Diarylboryl Anion Surrogate in sp²–sp³ Diboranes(5)
• Authors of publication: MAO, Xiaofeng; Zhang, Jie; Xie, Zuowei
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 34.596 ± 0.003 Å
• b: 12.0674 ± 0.0011 Å
• c: 24.239 ± 0.002 Å
• α: 90°
• β: 107.79 ± 0.004°
• γ: 90°
• Cell volume: 9635.5 ± 1.5 ų
• Cell temperature: 114 ± 2 K
• Ambient diffraction temperature: 114 ± 2 K
• Number of distinct elements: 6
• 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: 0.0682
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No