Information card for entry 7112071

Structure parameters

• Formula: C19 H33 N3 Pd
• Calculated formula: C19 H33 N3 Pd
• SMILES: [Pd]12([N]3(CCN(CC[N]1(CC3)C)C)C)c1ccccc1C(C2)(C)C
• 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: 12.01 ± 0.005 Å
• b: 14.065 ± 0.005 Å
• c: 12.461 ± 0.005 Å
• α: 90°
• β: 113.96 ± 0.02°
• γ: 90°
• Cell volume: 1923.5 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No