Information card for entry 4105618

Structure parameters

• Formula: C46 H66 Cl8 N12 O4 Pd2
• Calculated formula: C46 H66 Cl8 N12 O4 Pd2
• SMILES: [Pd]1234([Pd](OC(=O)c5ccccc5)(N5CCCN6CCC[N]1=C56)(N1CCCN5CCC[N]2=C15)(N1CCCN2CCC[N]3=C12)N1CCCN2CCC[N]4=C12)OC(=O)c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: A Dinuclear Palladium Catalyst for α-Hydroxylation of Carbonyls with O2
• Authors of publication: Gary Jing Chuang; Weike Wang; Eunsung Lee; Tobias Ritter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 1760 - 1762
• a: 20.62 ± 0.0017 Å
• b: 20.3363 ± 0.0016 Å
• c: 25.951 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10882.1 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No