What is it about?
We made crystals of a compound containing palladium and two molecules derived from theophylline. By examining a single crystal with X-rays, we determined how its atoms are arranged. Each theophylline-derived molecule binds to the palladium through a nitrogen atom, and the four atoms directly surrounding the metal form an almost flat arrangement. The crystal structure also shows how the attached benzyl groups are oriented.
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Why is it important?
The exact arrangement of theophylline-based ligands around palladium had been difficult to determine in our earlier catalyst systems because suitable single crystals were unavailable. This crystal structure provides direct evidence of how the molecules bind to the metal. It offers a structural reference for understanding and designing related palladium–theophylline compounds in future research.
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This page is a summary of: Crystal structure of
trans
-bis(7-benzyl-1,3-dimethyl-3,7-dihydro-1
H
-purine-2,6-dione)dichloridopalladium(II) hemihydrate, Acta Crystallographica Section E Crystallographic Communications, January 2026, International Union of Crystallography,
DOI: 10.1107/s205698902501117x.
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