Fábry Jan
Inst. of Physics of the Czech Academy of Sciences, Na Slovance 2, 182 21 Praha 8, Czech Republic.
Acta Crystallogr E Crystallogr Commun. 2016 Mar 15;72(Pt 4):509-11. doi: 10.1107/S2056989016003923. eCollection 2016 Apr 1.
The title salt, C4H6N3O(+)·C4H3O4 (-)·C4H5N3O, has been redetermined from the data published by Benali-Cherif, Falek & Direm [Acta Cryst. (2009), E65, o3058-o3059]. The improvement of the present redetermination consists in the discovery of the splitting of one of the H atoms into two disordered positions, the occupancies of which are equal to 0.55 (2) and 0.45 (2). These H atoms are involved in an N⋯N hydrogen bond and are shifted towards its centre. The disorder of these H atoms is in agreement with a similar environment of the two independent, but chemically equivalent, cytosinium/cytosine mol-ecules.
标题盐C4H6N3O(+)·C4H3O4 (-)·C4H5N3O已根据贝纳利 - 谢里夫、法莱克和迪雷姆发表的数据重新测定[《晶体学报》(2009年),E65,o3058 - o3059]。本次重新测定的改进之处在于发现其中一个H原子分裂为两个无序位置,其占有率分别为0.55 (2)和0.45 (2)。这些H原子参与了一个N⋯N氢键,并向其中心移动。这些H原子的无序状态与两个独立但化学等价的胞嘧啶鎓/胞嘧啶分子的类似环境一致。