Benali-Cherif, RimTakouachet, RadhwaneFalek, WahibaBenali-Cherif,NourredineJelsch,ChristianMerazig, HocineHafied, MeriemBendeif,El-EulmiMokhnachi, Naima BouslahTaibi,Kamel2026-09-172026-09-172020-08-17Benali-Cherif, R., Takouachet, R., Falek, W., Benali-Cherif, N., Jelsch, C., Merazig, H., Hafied, M., Bendeif, E. E., Bouslah Mokhnachi, N., & Taibi, K. (2021). Synthesis, structural elucidation, spectroscopic, Hirshfeld surface analysis and theoretical simulation of a new adeninium orthoperiodate (1-) bis(hydrate) organic-inorganic hybrid crystals. Journal of Molecular Structure, 1224, 129034.0022-286010.1016/j.molstruc.2020.129034ضعِي الرابط: [https://hal.science/hal-02916064](https://hal.science/hal-02916064)http://dspace.univ-khenchela.dz:4000/handle/123456789/11360Author Affiliation: Radhwane Takouachet (Medical Faculty Annex, Université Abbes Laghrour Khenchela, Algeria). Open Access article archived via HAL (hal-02916064). Published in Journal of Molecular Structure, Vol. 1224, Article 129034.One novel organic-inorganic hybrid supramolecular compound named Adeninium orthoperiodate (1-) bis(hydrate) (I) has been synthesized and characterized by FT-IR spectroscopy and single-crystal X-ray diffraction complemented with a quantum chemical study performed with DFT method at the B3LYP/3-21G level. The title compound crystallized in the monoclinic centrosymmetric P 21/n space group. In the molecular arrangement, the different entities are held together through the interplay of intermolecular O-H...N/O and N-H...O hydrogen bonds, that found to be effective in stabilizing the three-dimensional crystal packingenArticle