Information card for entry 4102492

Structure parameters

• Formula: C30 H40 Cl2 N5 O4 Pd
• Calculated formula: C30 H40 Cl2 N5 O4 Pd
• SMILES: [Pd]123(Cl)([n]4c5cccc4C[N]2(Cc2[n]1c(ccc2)C[N]3(C5)C(C)(C)C)C(C)(C)C)c1ccccc1.Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Stable Mononuclear Organometallic Pd(III) Complexes and Their C-C Bond Formation Reactivity
• Authors of publication: Julia R. Khusnutdinova; Nigam P. Rath; Liviu M. Mirica
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 7303 - 7305
• a: 18.5827 ± 0.0019 Å
• b: 12.2413 ± 0.0013 Å
• c: 13.9679 ± 0.0014 Å
• α: 90°
• β: 101.714 ± 0.003°
• γ: 90°
• Cell volume: 3111.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No