Information card for entry 1571749

Structure parameters

• Chemical name: 123
• Formula: C21 H26 B10 N2 O3
• Calculated formula: C21 H26 B10 N2 O3
• SMILES: C(=O)(OC)c1c2ccn([B]3456[BH]789[BH]%10%11%12[CH]%13%14%15[BH]37%10[BH]34%13[B]476(n6ccc%10c6ccc(OC)c%10)[BH]6%10%13[BH]%11%14([BH]%1537%10)[CH]9%12%13[BH]5846)c2ccc1
• Title of publication: A Pd-catalyzed route to carborane-fused boron heterocycles.
• Authors of publication: Zhu, Mengjie; Wang, Puzhao; Wu, Zhengqiu; Zhong, Yangfa; Su, Laiman; Xin, Yuquan; Spokoyny, Alexander M.; Zou, Chao; Mu, Xin
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 27
• Pages of publication: 10392 - 10401
• a: 10.4497 ± 0.0003 Å
• b: 13.3728 ± 0.0004 Å
• c: 17.3909 ± 0.0005 Å
• α: 90°
• β: 92.063 ± 0.002°
• γ: 90°
• Cell volume: 2428.66 ± 0.12 ų
• Cell temperature: 302 K
• Ambient diffraction temperature: 302 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No