Information card for entry 1573988

Structure parameters

• Formula: C21 H54 B11 N3 O2
• Calculated formula: C21 H54 B11 N3 O2
• Title of publication: Oxidation-induced nucleophilic substitution at the electron-rich B(12) vertex in [CB₁₁H₁₂]^- under catalyst-free conditions.
• Authors of publication: Sun, Wanqi; Jin, Yujie; Wang, Yongtao; Wen, Zeyu; Sun, Jizeng; Yao, Jia; Duttwyler, Simon; Li, Haoran
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 5942 - 5947
• a: 13.1967 ± 0.0005 Å
• b: 22.4636 ± 0.0008 Å
• c: 20.8837 ± 0.0008 Å
• α: 90°
• β: 92.836 ± 0.002°
• γ: 90°
• Cell volume: 6183.3 ± 0.4 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• 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: 0.0579
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No