Information card for entry 4519157

Structure parameters

• Formula: C54 H73 B10 N
• Calculated formula: C54 H73 B10 N
• Title of publication: Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed B–H Poly-arylation of Carboranes
• Authors of publication: Cao, Hou-ji; Chen, Meng; Sun, Fangxiang; Zhao, Yue; Lu, Changsheng; Zhang, Xiaolei; Shi, Zhuangzhi; Yan, Hong
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 14047 - 14057
• a: 12.427 ± 0.012 Å
• b: 37.88 ± 0.04 Å
• c: 13.129 ± 0.013 Å
• α: 90°
• β: 103.168 ± 0.019°
• γ: 90°
• Cell volume: 6018 ± 10 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.147
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.261
• Weighted residual factors for all reflections included in the refinement: 0.32
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No