Information card for entry 1573987

Structure parameters

• Formula: C21 H53 B11 Cl6 N2 O2
• Calculated formula: C21 H53 B11 Cl6 N2 O2
• SMILES: [N+](CC)(CC)(CC)CC.O(N1C(CC(OC)CC1(C)C)(C)C)[B]1234[BH]567[BH]89%10[CH]%11%12%13[BH]%14%158[BH]8%16%11[BH]%11%17%12[BH]59%13[BH]47%17[BH]3%16%11[BH]2%158[BH]16%10%14.ClC(Cl)Cl.ClC(Cl)Cl
• 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: 23.2378 ± 0.0009 Å
• b: 9.4437 ± 0.0004 Å
• c: 17.9211 ± 0.0007 Å
• α: 90°
• β: 109.429 ± 0.001°
• γ: 90°
• Cell volume: 3708.8 ± 0.3 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0545
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No