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Crystal structure and Hirshfeld surface analysis of bis-(3-aminopyrazole-κ N 1 )bis-(3-aminopyrazole-κ N 2 )bis-(nitrato-κ O )copper(II).

Olesia I KucherivIrina A GolenyaOlena PrysiazhnaSofiia V PartsevskaIl'ya A Gural'skiy
Published in: Acta crystallographica. Section E, Crystallographic communications (2023)
In the crystal structure of the title compound, [Cu(NO 3 ) 2 (C 3 H 5 N 3 ) 4 ], the Cu II atom is situated on an inversion center (Wyckoff position 2 c of space group P 2 1 / n ) and shows an octa-hedral [N 4 O 2 ] coordination environment. The axial positions are occupied by O atoms of nitrate anions, while the equatorial positions are taken up by the N atoms of four 3-amino-pyrazole ligands. As a result of the tautomerism of the latter, two coordinate with the N 1 -atom of 3-amino-pyrazole while the other two with the N 2 -atom. The presence of pyrrole-like N-H groups and amine substituents as donor groups leads to numerous intra- and inter-molecular hydrogen-bonding inter-actions, which were qu-anti-fied by Hirshfeld surface analysis.
Keyphrases
  • crystal structure
  • ionic liquid
  • molecular dynamics
  • molecular docking
  • electron transfer
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  • metal organic framework
  • aqueous solution
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  • oxide nanoparticles