Information card for entry 4122055

Structure parameters

• Formula: C23 H31 Cl4 N2 O Pd
• Calculated formula: C23 H31 Cl4 N2 O Pd
• SMILES: [Pd]12(N(c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)C(c1[n]2cccc1)(C)C)Cl.ClC(Cl)Cl
• Title of publication: Intramolecular Redox-Active Ligand-to-Substrate Single-Electron Transfer: Radical Reactivity with a Palladium(II) Complex.
• Authors of publication: Broere, Daniël L J; de Bruin, Bas; Reek, Joost N. H.; Lutz, Martin; Dechert, Sebastian; van der Vlugt, Jarl Ivar
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 33
• Pages of publication: 11574 - 11577
• a: 16.735 ± 0.0008 Å
• b: 9.6686 ± 0.0005 Å
• c: 16.2668 ± 0.0007 Å
• α: 90°
• β: 93.017 ± 0.002°
• γ: 90°
• Cell volume: 2628.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0318
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No