Abstract
The structure of the title compound, C9H9N3O5, was determined as one of a group of five related compounds in order to assess its suitability as a test material for the 2004 Cambridge Crystallographic Data Centre `Blind Structure Prediction Test'. The structure consists of hydrogen-bonded ribbons of molecules stacked along the a axis with the benzene rings parallel by unit-cell translations.
Highlights
The structure consists of hydrogen-bonded ribbons of molecules stacked along the a axis with the benzene rings parallel by unit-cell translations
The structure consists of ribbons of molecules stacked with the benzene rings parallel by unit-cell translations along the a axis, giving an interplanar separation of 3.618 (3) A (Fig. 2)
The H atoms were all located in a difference map, but those attached to C atoms were repositioned geometrically
Summary
The structure consists of hydrogen-bonded ribbons of molecules stacked along the a axis with the benzene rings parallel by unit-cell translations. The structure of the title material, (I), was determined as part of the preparations for the 2004 Cambridge Crystallographic Data Centre ‘Blind Structure Prediction Tests’ (Watkin et al, 2004), though (I) was not used in the test. The structure consists of ribbons of molecules stacked with the benzene rings parallel by unit-cell translations along the a axis, giving an interplanar separation of 3.618 (3) A (Fig. 2). Molecules in these ribbons are linked together by hydrogen bonds (Fig. 3 and Table 1).
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