Information card for entry 4067675

Structure parameters

• Formula: C20 H16 Cl N3 O6 Pd
• Calculated formula: C20 H16 Cl N3 O6 Pd
• SMILES: [Pd]1([N]2C(=Cc3c1cccc3)C(=O)OC=2c1ccccc1)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-]
• Title of publication: Ortho-Palladation of (Z)-2-Aryl-4-Arylidene-5(4H)-Oxazolones. Structure and Functionalization
• Authors of publication: Roiban, Gheorghe-Doru; Serrano, Elena; Soler, Tatiana; Contel, Maria; Grosu, Ion; Cativiela, Carlos; Urriolabeitia, Esteban P.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 6
• Pages of publication: 1428
• a: 7.8948 ± 0.0003 Å
• b: 11.6296 ± 0.0005 Å
• c: 22.1963 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2037.92 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0464
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No