Information card for entry 7020493

Structure parameters

• Formula: C21 H22 N2 O2 Pd
• Calculated formula: C21 H22 N2 O2 Pd
• SMILES: [Pd]1(OC(=O)c2[n]1cccc2)([n]1ccccc1)CC(C)(C)c1ccccc1
• Title of publication: Well-defined alkylpalladium complexes with pyridine-carboxylate ligands as catalysts for the aerobic oxidation of alcohols.
• Authors of publication: Melero, Cristóbal; Shishilov, Oleg N.; Alvarez, Eleuterio; Palma, Pilar; Cámpora, Juan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 46
• Pages of publication: 14087 - 14100
• a: 11.3433 ± 0.0013 Å
• b: 14.1759 ± 0.0016 Å
• c: 13.0253 ± 0.0015 Å
• α: 90°
• β: 111.398 ± 0.003°
• γ: 90°
• Cell volume: 1950.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0513
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No