1-(2-Methyl-5-nitro­phenyl)guanidinium picrate

Jasinski, Jerry P. and Butcher, Ray J. and Swamy, M. T. and Yathirajan, H. S. and Ramesha, A. R. (2009) 1-(2-Methyl-5-nitro­phenyl)guanidinium picrate. Acta Crystallographica Section E, 65 (11). o2788-o2789. ISSN 2056-9890

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Official URL: https://doi.org/10.1107/S1600536809037647

Abstract

In the crystal structure of the title salt, C8H11N4O2+·C6H2N3O7−, the pictrate anion participates in extensive hydrogen bonding with the guanidinium ion group of the cation, linking the mol­ecules through N+—H⋯O− hydrogen bonds and inter­molecular N—H⋯O and C—H⋯O inter­actions. These hydrogen-bonding configurations involve two three-centre/bifurcated bonds [N—H⋯(O,O)] that are observed between two N atoms from the guanidinium ion group of the cation and the o-NO2 and phenolate O atoms of the picrate anion. In addition, π–π inter­actions also contribute to the crystal packing, with a centroid-to-centroid distance of 3.693 (6) Å and a slippage angle of 1.614°. A significant number of conformational differences are observed between the salt in the crystal structure and the models obtained by density functional theory (DFT) calculations of the geometry-optimized structure.

Item Type: Article
Subjects: C Chemical Science > Chemistry
Divisions: Department of > Chemistry
Depositing User: MUL SWAPNA user
Date Deposited: 04 Nov 2019 10:15
Last Modified: 04 Nov 2019 10:15
URI: http://eprints.uni-mysore.ac.in/id/eprint/9802

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