Information card for entry 4080634

Structure parameters

• Formula: C14 H20 Cl4 N2 O Pd
• Calculated formula: C14 H20 Cl4 N2 O Pd
• SMILES: [Pd]1([n]2c(C3OC[C@@H]([N]1=3)C(C)(C)C)cccc2C)(Cl)Cl.C(Cl)Cl
• Title of publication: Chemoselective Oxidation of Polyols with Chiral Palladium Catalysts
• Authors of publication: De Crisci, Antonio G.; Chung, Kevin; Oliver, Allen G.; Solis-Ibarra, Diego; Waymouth, Robert M.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 7
• Pages of publication: 2257
• a: 9.4035 ± 0.0004 Å
• b: 11.5964 ± 0.0004 Å
• c: 17.0774 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1862.23 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0187
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.0444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No