Information card for entry 7042766

Structure parameters

• Formula: C61 H68 Cl2 N4 O11 P2 Pd S2
• Calculated formula: C61 H68 Cl2 N4 O11 P2 Pd S2
• SMILES: [Pd]1(Cl)(Cl)=C2N(C=CN2CN2C=1N(C=C2)CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O.O.O.O
• Title of publication: Synthesis of water-soluble palladium(II) complexes with N-heterocyclic carbene chelate ligands and their use in the aerobic oxidation of 1-phenylethanol
• Authors of publication: Asensio Revert, Juan Manuel Manuel; Gomez-Sal, Pilar; Andrés, Román; de Jesús, Ernesto
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.305 ± 0.004 Å
• b: 14.001 ± 0.007 Å
• c: 17.266 ± 0.01 Å
• α: 84.02 ± 0.03°
• β: 76.24 ± 0.03°
• γ: 80.48 ± 0.03°
• Cell volume: 3074 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No