Information card for entry 7040236

Structure parameters

• Formula: C47 H47 Cl2 N3 O Pd
• Calculated formula: C47 H47 Cl2 N3 O Pd
• SMILES: [Pd]1([N](c2c(C(c3ccccc3)c3ccccc3)cc(cc2C)C)=CC=[N]1c1c(cc(cc1C)C)C(c1ccccc1)c1ccccc1)(Cl)Cl.O=CN(C)C
• Title of publication: Bulky α-diimine palladium complexes: highly efficient for direct C-H bond arylation of heteroarenes under aerobic conditions.
• Authors of publication: Ouyang, Jia-Sheng; Li, Yan-Fang; Shen, Dong-Sheng; Ke, Zhuofeng; Liu, Feng-Shou
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 38
• Pages of publication: 14919 - 14927
• a: 11.5029 ± 0.0001 Å
• b: 18.5947 ± 0.0002 Å
• c: 19.8118 ± 0.0002 Å
• α: 90°
• β: 100.283 ± 0.001°
• γ: 90°
• Cell volume: 4169.54 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No