Information card for entry 4122496

Structure parameters

• Formula: C21 H22 Cl3 N3 O3 Pd
• Calculated formula: C21 H22 Cl3 N3 O3 Pd
• SMILES: [Pd]1([n]2c(c3[n]1cccc3)cccc2)(Cl)c1ccccc1C(CON(=O)=O)(C)C.ClCCl
• Title of publication: C(sp³)-O bond-forming reductive elimination from Pd(IV) with diverse oxygen nucleophiles.
• Authors of publication: Camasso, Nicole M.; Pérez-Temprano, Mónica H; Sanford, Melanie S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 36
• Pages of publication: 12771 - 12775
• a: 9.1206 ± 0.0002 Å
• b: 9.3526 ± 0.0002 Å
• c: 13.6329 ± 0.001 Å
• α: 79.823 ± 0.006°
• β: 85.785 ± 0.006°
• γ: 81.629 ± 0.006°
• Cell volume: 1131.05 ± 0.09 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No