Information card for entry 4126864

Structure parameters

• Formula: C54 H74 N4 O3 Pd
• Calculated formula: C54 H74 N4 O3 Pd
• SMILES: [Pd](OO)(O)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Ligand-directed Reactivity in Dioxygen and Water Binding to cis-[Pd(NHC)2(η2-O2)].
• Authors of publication: Palluccio, Taryn D.; Cai, Xiaochen; Majumdar, Subhojit; Serafim, Leonardo F.; Tomson, Neil C.; Wieghardt, Karl; Cazin, Catherine S. J.; Nolan, Steven P.; Rybak-Akimova, Elena V; Fernández-González, Miguel Angel; Temprado, Manuel; Captain, Burjor; Hoff, Carl D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 20.8909 ± 0.0009 Å
• b: 12.5657 ± 0.0005 Å
• c: 20.1842 ± 0.0009 Å
• α: 90°
• β: 95.274 ± 0.001°
• γ: 90°
• Cell volume: 5276.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0604
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No