Information card for entry 4519145

Structure parameters

• Formula: C27 H30 B10 N O P Pd
• Calculated formula: C27 H30 B10 N O P Pd
• SMILES: [Pd]12([N](=C[C]3456[B]7892[BH]2%103[BH]3%114[BH]4%125[BH]567[BH]67%12[CH]%12%13%14[BH]82([BH]%103%12[BH]%1146%13)[BH]957%14)c2ccccc2O1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 9.0642 ± 0.0012 Å
• b: 13.1695 ± 0.0018 Å
• c: 24.86 ± 0.003 Å
• α: 90°
• β: 94.902 ± 0.002°
• γ: 90°
• Cell volume: 2956.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No