Information card for entry 7040237

Structure parameters

• Formula: C58 H52 Cl6 N2 Pd
• Calculated formula: C58 H52 Cl6 N2 Pd
• SMILES: C(Cl)Cl.C(Cl)Cl.c1cccc(c1)C(c1ccccc1)c1cc(C)cc(c1[N]1[Pd]([N](c2c(C)cc(C)cc2C(c2ccccc2)c2ccccc2)=C(C=1c1ccccc1)c1ccccc1)(Cl)Cl)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: 12.6016 ± 0.0016 Å
• b: 13.0528 ± 0.0017 Å
• c: 17.415 ± 0.002 Å
• α: 98.852 ± 0.002°
• β: 107.463 ± 0.002°
• γ: 105.279 ± 0.002°
• Cell volume: 2550 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No