Information card for entry 4519159

Structure parameters

• Formula: C60 H83 B9 Cl3 N2 O2
• Calculated formula: C60 H83 B9 Cl3 N2 O2
• 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: 14.9214 ± 0.0009 Å
• b: 15.0111 ± 0.001 Å
• c: 17.2386 ± 0.0013 Å
• α: 108.538 ± 0.002°
• β: 106.645 ± 0.002°
• γ: 102.932 ± 0.002°
• Cell volume: 3290 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1456
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.2288
• Weighted residual factors for all reflections included in the refinement: 0.2717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No