Information card for entry 1571748

Structure parameters

• Chemical name: 123
• Formula: C13 H18 B10 N2 O3
• Calculated formula: C13 H18 B10 N2 O3
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%17%18%11[BH]%111([B]1258n2c(C(=O)c5n(c(C(=O)OC)cc5)[B]9%12%17%111)ccc2)[CH]4%16%18[BH]36%14[CH]7%10%13%15
• 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: 9.2904 ± 0.0015 Å
• b: 10.4019 ± 0.0016 Å
• c: 11.1933 ± 0.0018 Å
• α: 80.24 ± 0.008°
• β: 66.662 ± 0.007°
• γ: 67.274 ± 0.007°
• Cell volume: 915.9 ± 0.3 ų
• Cell temperature: 302 K
• Ambient diffraction temperature: 302 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: 0.0548
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No