Information card for entry 1545986

Structure parameters

• Formula: C30 H44 N4 O6 Pd2 S2
• Calculated formula: C30 H44 N4 O6 Pd2 S2
• SMILES: [Pd]123CC(C=[N]1CC[N]2([Pd]1(CC(C=[N]1CCNS(=O)(=O)c1ccc(cc1)C)(C)C)[O]=C(O3)C)S(=O)(=O)c1ccc(cc1)C)(C)C
• Title of publication: Single Operation Palladium Catalysed C(sp3)‒H Functionalisation of Tertiary Aldehydes: Investigations into Transient Imine Directing Groups
• Authors of publication: St John-Campbell, Sahra; White, Andrew J. P.; Bull, James A.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 13.3652 ± 0.0004 Å
• b: 18.9012 ± 0.0007 Å
• c: 14.5561 ± 0.0005 Å
• α: 90°
• β: 104.314 ± 0.004°
• γ: 90°
• Cell volume: 3563 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No