Information card for entry 4105610

Structure parameters

• Formula: C57 H79 N4 O4 Pd
• Calculated formula: C57 H79 N4 O4 Pd
• Title of publication: Oxygen Binding to [Pd(L)(L')] (L= NHC, L' = NHC or PR3, NHC = N-Heterocyclic Carbene). Synthesis and Structure of a Paramagnetic trans-[Pd(NHC)2(η1-O2)2] Complex
• Authors of publication: Xiaochen Cai; Subhojit Majumdar; George C. Fortman; Catherine S. J. Cazin; Alexandra M. Z. Slawin; Charles Lhermitte; Rajeev Prabhakar; Meaghan E. Germain; Taryn Palluccio; Steven P. Nolan; Elena V. Rybak-Akimova; Manuel Temprado; Burjor Captain; Carl D. Hoff
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 1290 - 1293
• a: 13.766 ± 0.004 Å
• b: 15.624 ± 0.004 Å
• c: 25.915 ± 0.008 Å
• α: 90°
• β: 103.647 ± 0.007°
• γ: 90°
• Cell volume: 5416 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• 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: 0.163
• Residual factor for significantly intense reflections: 0.1261
• Weighted residual factors for significantly intense reflections: 0.2906
• Weighted residual factors for all reflections included in the refinement: 0.3092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No