Information card for entry 7042767

Structure parameters

• Formula: C78 H133 Cl1.5 Cs6.5 N24 O47 Pd3 S12
• Calculated formula: C78 H108 Cl1.5 Cs6.5 N24 O47 Pd3 S12
• 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: 14.0002 ± 0.0013 Å
• b: 14.4399 ± 0.0011 Å
• c: 16.3759 ± 0.0015 Å
• α: 96.682 ± 0.007°
• β: 100.591 ± 0.007°
• γ: 99.196 ± 0.008°
• Cell volume: 3175.9 ± 0.5 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: 0.1232
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No