Information card for entry 1515416

Structure parameters

• Formula: C50 H56 N4 O2 Pd
• Calculated formula: C50 H56 N4 O2 Pd
• SMILES: [PdH](OC(=O)c1ccc(cc1)C)(=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: O2 insertion into a palladium(ii)-hydride bond: Observation of mechanistic crossover between HX-reductive-elimination and hydrogen-atom-abstraction pathways
• Authors of publication: Konnick, Michael M.; Decharin, Nattawan; Popp, Brian V.; Stahl, Shannon S.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 326
• a: 10.8887 ± 0.0004 Å
• b: 22.7188 ± 0.0008 Å
• c: 17.5682 ± 0.0006 Å
• α: 90°
• β: 95.413 ± 0.001°
• γ: 90°
• Cell volume: 4326.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0386
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No