Information card for entry 4083617

Structure parameters

• Formula: C29 H29 N4 O2 P Pd S
• Calculated formula: C29 H29 N4 O2 P Pd S
• SMILES: [Pd]12(c3cc(cc(OC)c3C(=[N]2N=C(S1)NC)C)OC)[P](c1ccccc1)(c1ccccn1)c1ccccc1
• 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: 8.894 ± 0.005 Å
• b: 9.756 ± 0.005 Å
• c: 16.809 ± 0.005 Å
• α: 80.959 ± 0.005°
• β: 84.527 ± 0.005°
• γ: 74.36 ± 0.005°
• Cell volume: 1384.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No