Information card for entry 1559191

Structure parameters

• Formula: C60 H60 Cl4 N16 Pd4
• Calculated formula: C60 H60 Cl4 N16 Pd4
• SMILES: c1cccc2c3c4[Pd]([n]12)(Cl)[n]1cc2[Pd]([n]5cc6[Pd]([n]7ccccc7c6n6c5cc(n6)C(C)(C)C)(Cl)[n]5cc6[Pd]([n](c4)c4n3nc(c4)C(C)(C)C)([n]3ccccc3c6n3c5cc(n3)C(C)(C)C)Cl)([n]3ccccc3c2n2c1cc(n2)C(C)(C)C)Cl
• Title of publication: Temperature-modulated selective C(sp3)−H or C(sp2)−H arylation through palladium catalysis
• Authors of publication: Gogula, Thirupathi; Zhang, Jinquan; Reddy, Madhava; Zhang, Shuaizhong; Zou, Hongbin
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 20.0376 ± 0.0007 Å
• b: 20.0376 ± 0.0007 Å
• c: 23.8666 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9582.6 ± 0.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No