Information card for entry 4515704

Structure parameters

• Formula: C22 H17 I N2 O4 Pd
• Calculated formula: C22 H17 I N2 O4 Pd
• SMILES: I[Pd]1([n]2cccc3ccc4ccc[n]1c4c23)c1c(c(ccc1)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: 7.939 ± 0.002 Å
• b: 16.611 ± 0.004 Å
• c: 16.219 ± 0.004 Å
• α: 90°
• β: 93.262 ± 0.003°
• γ: 90°
• Cell volume: 2135.4 ± 0.9 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0418
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No