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Crystal structure of 3,14-diethyl-2,6,13,17-tetra-azoniatri-cyclo-[16.4.0.0^7,12]docosane tetra-chloride tetra-hydrate from synchrotron X-ray data.

ABSTRACT: The crystal structure of the hydrated title salt, C₂₂H₄₈N₄ ⁴⁺·4Cl^-·4H₂O (C₂₂H₄₈N₄ = H₄ L = 3,14-diethyl-2,6,13,17-tetra-azoniatri-cyclo-[16.4.0.0^7,12]doco-sa-ne), has been determined using synchrotron radiation at 220?K. The structure determination reveals that protonation has occurred at all four amine N atoms. The asymmetric unit comprises one half of the macrocyclic cation (completed by crystallographic inversion symmetry), two chloride anions and two water mol-ecules. The macrocyclic ring of the tetra-cation adopts an exodentate (3,4,3,4)-D conformation. The crystal structure is stabilized by inter-molecular hydrogen bonds involving the macrocycle N-H groups and water O-H groups as donors, and the O atoms of the water mol-ecules and chloride anions as acceptors, giving rise to a three-dimensional network.

SUBMITTER: Moon D

PROVIDER: S-EPMC7869539 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature

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Crystal structure of 3,14-diethyl-2,6,13,17-tetra-azoniatri-cyclo-[16.4.0.07,12]docosane tetra-chloride tetra-hydrate from synchrotron X-ray data.

Moon Dohyun D Choi Jong-Ha JH

Acta crystallographica. Section E, Crystallographic communications 20210129 Pt 2

The crystal structure of the hydrated title salt, C22H48N4 4+·4Cl-·4H2O (C22H48N4 = H4 L = 3,14-diethyl-2,6,13,17-tetra-azoniatri-cyclo-[16.4.0.07,12]doco-sa-ne), has been determined using synchrotron radiation at 220 K. The structure determination reveals that protonation has occurred at all four amine N atoms. The asymmetric unit comprises one half of the macrocyclic ...[more]

PMID: 33614157

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