Information card for entry 4083620

Structure parameters

• Formula: C58 H55 Cl14 N4 O10 P3 Pd2 S
• Calculated formula: C58 H55 Cl14 N4 O10 P3 Pd2 S
• SMILES: [Pd]12([P](c3ccccc3)(c3ccccc3)c3[n]4cccc3)[S](C(=N[N]2=C(c2c1cc(OC)cc2OC)C)NC)[Pd]14[P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-].ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.Cl(=O)(=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: 11.207 ± 0.005 Å
• b: 17.086 ± 0.005 Å
• c: 19.644 ± 0.005 Å
• α: 71.881 ± 0.005°
• β: 84.511 ± 0.005°
• γ: 79.138 ± 0.005°
• Cell volume: 3508 ± 2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1321
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No