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VOL. 10, ISSUE 2 (2026)
Synthesis, crystal structure, and Hirshfeld surface analysis of 3,14-dimethyl-2,6,13,17-tetraazoniatricyclo(16.4.0.07,12)docosane tetranitrate dihydrate
Authors
Dohyun Moon, Jong-Ha Choi
Abstract
A novel compound, [C20H44N4](NO3)4·2H2O
(1), was synthesized and characterized by single-crystal X-ray diffraction as
well as elemental analysis. The structure determination reveals that
protonation has occurred at all four N atoms of the amine. The asymmetric unit
contains one macrocyclic tetracation, four nitrate anions and two water
molecules. The organic [C20H44N4]4+
fragment of 1 adopts an exodentate (3,4,3,4)-A
conformation. The N–C and C–C bond lengths of the macrocyclic tetracation range
1.500(3) – 1.522(3) Å and 1.517(3) – 1.541(3) Å, respectively. A
three-dimensional hydrogen bonding network provides crystal cohesion through
N–H···O, O–H···O, and C–H···O interactions between organic cations, nitrate
anions, and water molecules. The Hirshfeld surface analysis and 2D fingerprint
plots reveal that the crystal packing in 1 is primary dominated by O⋯H/H⋯O, H⋯H, and N⋯H/H⋯N contacts.
Pages:24-30
How to cite this article:
Dohyun Moon, Jong-Ha Choi "Synthesis, crystal structure, and Hirshfeld surface analysis of 3,14-dimethyl-2,6,13,17-tetraazoniatricyclo(16.4.0.07,12)docosane tetranitrate dihydrate". International Journal of Chemical Science, Vol 10, Issue 2, 2026, Pages 24-30
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