Information card for entry 1571743

Structure parameters

• Formula: C16 H20 B10 Br N
• Calculated formula: C16 H20 B10 Br N
• SMILES: Br[B]1234[BH]567[CH]89%10[BH]%1146[BH]463[CH]3%12%13[BH]%1424[B]215(n1c4c(cccc4)cc1c1ccccc1)[BH]1%12%14[BH]792[BH]%10%131[BH]8%1163
• 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: 11.4304 ± 0.0002 Å
• b: 13.1152 ± 0.0003 Å
• c: 14.0118 ± 0.0003 Å
• α: 90°
• β: 104.978 ± 0.001°
• γ: 90°
• Cell volume: 2029.17 ± 0.07 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 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: 0.0415
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No