Loading...
Please wait, while we are loading the content...
1-(2-Methyl-5-nitro-phenyl)guanidinium picrate.
| Content Provider | Europe PMC |
|---|---|
| Author | Jasinski, Jerry P. Butcher, Ray J. Swamy, M. T. Yathirajan, H. S. Ramesha, A. R. |
| Copyright Year | 2009 |
| 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. |
| Journal | Acta crystallographica. Section E, Structure Reports Online |
| Volume Number | 65 |
| PubMed Central reference number | PMC2971333 |
| Issue Number | Pt 11 |
| Issue Number | pt 11 |
| PubMed reference number | 21578381 |
| e-ISSN | 16005368 |
| DOI | 10.1107/s1600536809037647 |
| Language | English |
| Publisher | International Union of Crystallography |
| Publisher Date | 2009-10-17 |
| Access Restriction | Open |
| Rights License | This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. © Jasinski et al. 2009 |
| Content Type | Text |
| Resource Type | Article |
| Subject | Chemistry Condensed Matter Physics Materials Science |
