Information card for entry 4105611

Structure parameters

• Formula: C54 H78 N4 O4 Pd
• Calculated formula: C54 H78 N4 O4 Pd
• SMILES: [Pd](=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(OO)(OO)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 12.2884 ± 0.0005 Å
• b: 12.334 ± 0.0005 Å
• c: 17.2479 ± 0.0007 Å
• α: 82.982 ± 0.001°
• β: 87.966 ± 0.001°
• γ: 89.015 ± 0.001°
• Cell volume: 2592.74 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No