Information card for entry 4083619

Structure parameters

• Formula: C54 H51 Cl2 N4 O9 P3 Pd2 S
• Calculated formula: C54 H51 Cl2 N4 O9 P3 Pd2 S
• SMILES: c12C(C)=[N]3N=C(NCC)[S]4[Pd]3(c2ccc(c1)OC)[P](c1ccccc1)(c1ccccc1)c1cccc[n]1[Pd]14[P](c2ccccc2)(c2ccccc2)C[P]1(c1ccccc1)c1ccccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Novel Bidentate [N,S] Palladacycle Metalloligands.1H‒15N HMBC as a Decisive NMR Technique for the Structural Characterization of Palladium‒Rhodium and Palladium‒Palladium Bimetallic Complexes
• Authors of publication: Pereira, M. Teresa; Antelo, José M.; Adrio, Luis A.; Martínez, Javier; Ortigueira, Juan M.; López-Torres, Margarita; Vila, José M.
• Journal of publication: Organometallics
• Year of publication: 2014
• Pages of publication: 140612083847005
• a: 12.6747 ± 0.0012 Å
• b: 12.9371 ± 0.0013 Å
• c: 17.4291 ± 0.0017 Å
• α: 79.37 ± 0.005°
• β: 68.872 ± 0.005°
• γ: 81.035 ± 0.005°
• Cell volume: 2607.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1236
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No