Information card for entry 4067676

Structure parameters

• Formula: C52 H40 I N O2 P2 Pd
• Calculated formula: C52 H40 I N O2 P2 Pd
• SMILES: [Pd](I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1C1=N/C(=C\c2ccccc2)C(=O)O1
• 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: 10.7843 ± 0.0002 Å
• b: 32.5694 ± 0.0006 Å
• c: 12.1887 ± 0.0002 Å
• α: 90°
• β: 95.104 ± 0.002°
• γ: 90°
• Cell volume: 4264.16 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No