JONES, A; NEIDLE, S; (1975) CRYSTAL AND MOLECULAR-STRUCTURE OF PROFLAVINE HEMISULFATE HYDRATE. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE , 31 (Part 5) 1324 - 1333. 10.1107/S0567740875005146.

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Abstract

Proflavine hemisulphate (3,6-diaminoacridine hemisulphate hydrate), crystallizes in the monoclinic space group P2t/c, with a= 12.703 (1), b= 19-940 (2), c=21.487 (2)/~, fl=92.24 (2) °, and Z= 16. The structure was solved by direct and search methods. The asymmetric unit contains four proflavine molecules, two sulphate ions and seven water molecules. The structure was refined to a final R of 0.074 for 4738 statistically significant reflexions, out of a total of 5601 measured on a diffractometer. The proflavine rings have slight deviations from equivalent geometry. They are not highly stacked. There are strong intermolecular interactions involving the positively-charged central nitrogens of the proflavine rings, and the sulphate anions, which tend to dominate the crystal structure. The complex hydrogenbonding pattern in the structure involves all but three hydrogen-bond donors.

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