1-Methyl-piperazine-1,4-diium dipicrate.

ABSTRACT: IN THE CRYSTAL STRUCTURE OF THE TITLE COMPOUND [SYSTEMATIC NAME: 1-methyl-piperazine-1,4-diium bis-(2,4,6-trinitro-phen-ol-ate)], C(5)H(14)N(2) (2+)·2C(6)H(2)N(3)O(7) (-), the ionic components are connected by relatively strong N-H?O hydrogen bonds into centrosymmetric six-membered conglomerates, which comprise two dications and four anions. Besides Coulombic inter-actions, only weak C-H?O inter-actions and some stacking between picrates (separation between the planes of ca. 3.4?Å but only a small overlapping) can be identified between these 'building blocks' of the crystal structure. The piperazine ring adopts a chair conformation with the methyl substituent in the equatorial position. In the picrate anions, the twist angles of the nitro groups depend on their positions relative to the phenolate O atom: it is much smaller for the NO(2) groups para to the C-O(-) group [15.23?(9)and 3.92?(14)°] than for the groups in the ortho positions [28.76?(13)-39.84?(11)°].

SUBMITTER: Dutkiewicz G 

PROVIDER: S-EPMC3051773 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature