Information card for entry 1573986

Structure parameters

• Formula: C24 H55 B11 N2 O7
• Calculated formula: C24 H55 B11 N2 O7
• SMILES: O([NH+]1C(CC(CC1(C)C)C(=O)[O-])(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.[NH+]1(O)C(CC(CC1(C)C)C(=O)O)(C)C.O=C(C)C
• 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: 10.4232 ± 0.0006 Å
• b: 11.4832 ± 0.0008 Å
• c: 14.7581 ± 0.0009 Å
• α: 93.391 ± 0.004°
• β: 94.642 ± 0.004°
• γ: 91.388 ± 0.004°
• Cell volume: 1756.8 ± 0.19 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1875
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1772
• Weighted residual factors for all reflections included in the refinement: 0.2293
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No