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-CRYSTALLOGRAPHIC COMMUNICATIONS, 65 (11). O2788-U1141. ISSN 2056-9890

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

Abstract

In the crystal structure of the title salt, C8H11N4O2+center dot-C6H2N3O7-, , the pictrate anion participates in extensive hydrogen bonding with the guanidinium ion group of the cation, linking the molecules through N+-H center dot center dot center dot O- hydrogen bonds and intermolecular N-H center dot center dot center dot O and C-H center dot center dot center dot O interactions. These hydrogen-bonding configurations involve two three-centre/bifurcated bonds N-H center dot center dot center dot(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, pi-pi interactions also contribute to the crystal packing, with a centroid-to-centroid distance of 3.693 (6) angstrom and a slippage angle of 1.614 degrees. 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: Shrirekha N
Date Deposited: 13 Aug 2019 10:02
Last Modified: 13 Aug 2019 10:02
URI: http://eprints.uni-mysore.ac.in/id/eprint/6330

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