Information card for entry 4515703

Structure parameters

• Formula: C24 H20 N2 O6 Pd
• Calculated formula: C24 H20 N2 O6 Pd
• SMILES: [Pd]1([n]2cccc3ccc4ccc[n]1c4c23)(OC(=O)C)c1cc(c(cc1)C(=O)OC)C(=O)OC
• Title of publication: Mechanistic Insights on Pd/Cu-Catalyzed Dehydrogenative Coupling of Dimethyl Phthalate
• Authors of publication: Hirano, Masafumi; Sano, Kosuke; Kanazawa, Yuki; Komine, Nobuyuki; Maeno, Zen; Mitsudome, Takato; Takaya, Hikaru
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 5827
• a: 8.78 ± 0.003 Å
• b: 10 ± 0.004 Å
• c: 13.272 ± 0.005 Å
• α: 101.969 ± 0.005°
• β: 98.6857 ± 0.0018°
• γ: 103.084 ± 0.005°
• Cell volume: 1086.1 ± 0.7 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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 significantly intense reflections: 0.0356
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No