Information card for entry 7112072

Structure parameters

• Formula: C19 H34 Cl N3 O5 Pd
• Calculated formula: C19 H34 Cl N3 O5 Pd
• SMILES: [Pd]123(O)([N]4(CC[N]1(CC[N]2(CC4)C)C)C)c1ccccc1C(C3)(C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Dioxygen activation by an organometallic Pd(II) precursor: formation of a Pd(IV)-OH complex and its C-O bond formation reactivity
• Authors of publication: Fengrui Qu; Julia R. Khusnutdinova; Nigam P. Rath; Liviu M. Mirica
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 3036
• a: 16.768 ± 0.005 Å
• b: 8.477 ± 0.002 Å
• c: 14.704 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2090.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No