Information card for entry 4126336

Structure parameters

• Formula: C33 H34 B10 N O P Pd
• Calculated formula: C33 H34 B10 N O P Pd
• SMILES: [Pd]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)[N](=C[C]3456[B]7892[BH]2%10%11[BH]%12%13%14[BH]%15%16%17[C]%183(c3ccccc3)([BH]2%13%16[BH]47%10%18)[BH]26%17[BH]3%12%15[BH]8%11%14[BH]5923)c2c(O1)cccc2
• Title of publication: Selective Catalytic B-H Arylation of o-Carboanyl Aldehydes by a Transient Directing Strategy.
• Authors of publication: Zhang, Xiaolei; Zheng, Hongning; Li, Jie; Xu, Fei; Zhao, Jing; Yan, Hong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 12.972 ± 0.0006 Å
• b: 16.8146 ± 0.0007 Å
• c: 16.0817 ± 0.0007 Å
• α: 90°
• β: 110.453 ± 0.001°
• γ: 90°
• Cell volume: 3286.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.064
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No