Information card for entry 1514849

Structure parameters

• Formula: C24.5 H33 Cl N4 O8 Pd2 S2
• Calculated formula: C24.5 H33 Cl N4 O8 Pd2 S2
• SMILES: [Pd]123[N](=S4(c5[n]([Pd]6(O4)[N](=S(c4[n]2cccc4)(O3)=O)[C@@H](C(C6)(C)C)C(=O)OC)cccc5)=O)[C@@H](C(C1)(C)C)C(=O)OC.ClCCl
• Title of publication: Palladium-catalyzed N-(2-pyridyl)sulfonyl-directed C(sp3)‒H γ-arylation of amino acid derivatives
• Authors of publication: Rodríguez, Nuria; Romero-Revilla, Jose A.; Fernández-Ibáñez, M. Ángeles; Carretero, Juan C.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 175
• a: 8.4525 ± 0.0004 Å
• b: 15.486 ± 0.001 Å
• c: 46.184 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6045.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No