Information card for entry 4080633

Structure parameters

• Common name: ACD-2
• Formula: C16 H15 Cl5 N2 O Pd
• Calculated formula: C16 H15 Cl5 N2 O Pd
• SMILES: [Pd]1([N]2[C@H](c3ccccc3)COC=2c2[n]1c(C)ccc2)(Cl)Cl.ClC(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: 9.7515 ± 0.0007 Å
• b: 11.4741 ± 0.0008 Å
• c: 17.4586 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1953.4 ± 0.3 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: 0.0148
• Residual factor for significantly intense reflections: 0.0142
• Weighted residual factors for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.0342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No