P-NITROANILINE-3,5-DINITROMETHYL SALICYLATE (1 1) CO-CRYSTAL/

Citation
Ks. Huang et al., P-NITROANILINE-3,5-DINITROMETHYL SALICYLATE (1 1) CO-CRYSTAL/, Acta crystallographica. Section C, Crystal structure communications, 52, 1996, pp. 2868-2871
Citations number
14
Categorie Soggetti
Crystallography
ISSN journal
01082701
Volume
52
Year of publication
1996
Part
11
Pages
2868 - 2871
Database
ISI
SICI code
0108-2701(1996)52:<2868:PS(1C>2.0.ZU;2-1
Abstract
The title compound, C6H6N2O2.C8H6N2O7, is composed of one molecule of p-nitroaniline and one molecule of 3,5-dinitromethyl salicylate. In th is co-crystal, both the p-nitroaniline and 3,5-dinitromethyl salicylat e molecules are nearly planar. These two molecules are almost coplanar with respect to each other, with a dihedral angle of 3.2(2)degrees be tween the two aromatic-ring least-squares planes. The hydroxyl group o f the 3,5-dinitromethyl salicylate molecule forms an intramolecular si x-membered-ring hydrogen bond to the ester carbonyl-Oatom [H8 ... O1 = 1.74(4), O8 ... O1 = 2.547 (4) Angstrom, O8-H8 ... O1 = 144(3)degrees ]. The p-nitroaniline molecules are aggregated into infinite chains by intermolecular N-H ... O hydrogen bonds between one of the amino prot ons, H1A. and one of the nitro-O atoms, O4B, of the nitroaniline molec ules [H1A ... O4B(i) = 2.22(3), N1 ... O4B(i) = 2.984(4) Angstrom, N1- H1A ... O4B(i) = 152(3)degrees; symmetry code: (i) x + 1/2, -1/2 - y, -1/2 + z]. The 3,5-dinitromethyl salicylate molecules are linked to th e nitroaniline chains by multiple intermolecular hydrogen bonds [O8 .. . O4B = 2.968 (3) Angstrom, N1 ... O8(i) = 3.147 (3) Angstrom and N1 . .. O9A(i) = 3.008 (4) Angstrom].