Information card for entry 4112873

Structure parameters

• Formula: C49 H56 N4 O2 Pd
• Calculated formula: C42 H48 N4 O2 Pd
• SMILES: [Pd]1(OO1)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Characterization of Peroxo and Hydroperoxo Intermediates in the Aerobic Oxidation of N-Heterocyclic-Carbene-Coordinated Palladium(0)
• Authors of publication: Michael M. Konnick; Ilia A. Guzei; Shannon S. Stahl
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 10212 - 10213
• a: 13.3902 ± 0.0011 Å
• b: 14.641 ± 0.0012 Å
• c: 22.6735 ± 0.0018 Å
• α: 90°
• β: 98.1911 ± 0.0014°
• γ: 90°
• Cell volume: 4399.7 ± 0.6 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: 0.0327
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No