Differences and similarities among hypoxanthinium nitrate hydrate structures |
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Authors: | Magorzata Katarzyna Cabaj Roman Gajda Anna Hoser Anna Makal Paulina Maria Dominiak |
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Institution: | Ma?gorzata Katarzyna Cabaj,Roman Gajda,Anna Hoser,Anna Makal,Paulina Maria Dominiak |
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Abstract: | Crystals of hypoxanthinium (6‐oxo‐1H,7H‐purin‐9‐ium) nitrate hydrates were investigated by means of X‐ray diffraction at different temperatures. The data for hypoxanthinium nitrate monohydrate (C5H5N4O+·NO3?·H2O, Hx1 ) were collected at 20, 105 and 285 K. The room‐temperature phase was reported previously Schmalle et al. (1990). Acta Cryst. C 46 , 340–342] and the low‐temperature phase has not been investigated yet. The structure underwent a phase transition, which resulted in a change of space group from Pmnb to P21/n at lower temperature and subsequently in nonmerohedral twinning. The structure of hypoxanthinium dinitrate trihydrate (H3O+·C5H5N4O+·2NO3?·2H2O, Hx2 ) was determined at 20 and 100 K, and also has not been reported previously. The Hx2 structure consists of two types of layers: the `hypoxanthinium nitrate monohydrate' layers (HX) observed in Hx1 and layers of Zundel complex H3O+·H2O interacting with nitrate anions (OX). The crystal can be considered as a solid solution of two salts, i.e. hypoxanthinium nitrate monohydrate, C5H5N4O+·NO3?·H2O, and oxonium nitrate monohydrate, H3O+(H2O)·NO3?. |
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Keywords: | hypoxanthinium Zundel nitrate hydrogen bonding noncovalent interactions NCI crystal structure nucleobases |
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