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Crystal structure of 3,14-diethyl-2,13-di-aza-6,17-diazo-niatri-cyclo-[16.4.0.07,12]docosane dinitrate dihydrate from synchrotron X-ray data.

ABSTRACT: The crystal structure of title salt, C22H46N4 2+·2NO3 -·2H2O, has been determined using synchrotron radiation at 220?K. The structure determination reveals that protonation has occurred at diagonally opposite amine N atoms. The asymmetric unit contains half a centrosymmetric dication, one nitrate anion and one water mol-ecule. The mol-ecular dication, C22H46N4 2+, together with the nitrate anion and hydrate water mol-ecule are involved in an extensive range of hydrogen bonds. The mol-ecule is stabilized, as is the conformation of the dication, by forming inter-molecular N-H?O, O-H?O, together with intra-molecular N-H?N hydrogen bonds.

SUBMITTER: Moon D

PROVIDER: S-EPMC6658972 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature

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Crystal structure of 3,14-diethyl-2,13-di-aza-6,17-diazo-niatri-cyclo-[16.4.0.07,12]docosane dinitrate dihydrate from synchrotron X-ray data.

Moon Dohyun D Jeon Sunghwan S Ryoo Keon Sang KS Choi Jong-Ha JH

Acta crystallographica. Section E, Crystallographic communications 20190531 Pt 6

The crystal structure of title salt, C22H46N4 2+·2NO3 -·2H2O, has been determined using synchrotron radiation at 220 K. The structure determination reveals that protonation has occurred at diagonally opposite amine N atoms. The asymmetric unit contains half a centrosymmetric dication, one nitrate anion and one water mol-ecule. The mol-ecular dication, C22H46N4 2+, together wit ...[more]

PMID: 31391995

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