Information card for entry 4080635

Structure parameters

• Common name: PdNeoBoxH
• Formula: C28 H34 F6 N4 O12 Pd2 S2
• Calculated formula: C28 H34 F6 N4 O12 Pd2 S2
• SMILES: [Pd]12([O]=C(C)O[Pd]3([O]=C(O1)C)[n]1ccccc1C1OC[C@@H]([N]3=1)C(C)C)[n]1ccccc1C1OC[C@@H]([N]2=1)C(C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• 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: 13.9076 ± 0.0008 Å
• b: 23.8618 ± 0.0013 Å
• c: 22.5455 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7482 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No