Information card for entry 4078796

Structure parameters

• Formula: C12 H30 I N3 Pd
• Calculated formula: C12 H30 I N3 Pd
• SMILES: [Pd]12([N]3(CC[N]1(CC[N]2(CC3)C)C)C)(C)(C)C.[I-]
• Title of publication: Formation of the Palladium(IV) Complex [(Me3tacn)PdIVMe3]+through Aerobic Oxidation of (Me3tacn)PdIIMe2(Me3tacn =N,N′,N″-Trimethyl-1,4,7-triazacyclononane)
• Authors of publication: Khusnutdinova, Julia R.; Qu, Fengrui; Zhang, Ying; Rath, Nigam P.; Mirica, Liviu M.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 13
• Pages of publication: 4627
• a: 9.0285 ± 0.0006 Å
• b: 13.3794 ± 0.0009 Å
• c: 13.7845 ± 0.001 Å
• α: 90°
• β: 91.138 ± 0.003°
• γ: 90°
• Cell volume: 1664.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No