Crystal and Molecular Structure of Three Organic Salts from Benzylamine and Acidic Components

Research paper by Shouwen Jin, Daqi Wang, Hanfei Zhu, Yixiang Zhou, Dong Li, Jiaqi Ren

Indexed on: 12 Oct '13Published on: 12 Oct '13Published in: Journal of chemical crystallography


Three compounds (benzylamine): (2,4,6-trinitrophenol) (1) [(HL)+·(pic−), pic− = picrate], (benzylamine): (3,5-dinitrobenzoic acid) (2) [(HL+)·(dna)−, dna = 3,5-dinitrobenzoate], and (benzylamine)2: (oxalic acid)2: H2O (3) [(HL+)22+·(Hoxa−)22−·H2O, Hoxa− = hydrogenoxalate] were obtained from self-assembly of the corresponding acidic components with the benzylamine, and their structures were fully characterized. All three compounds are ionic, with proton transfer occurring to the NH2 of the benzylamine moiety. These structures adopted homo or hetero supramolecular synthons or both. Compound 1 crystallizes in the triclinic, space group P−1, with a = 7.9195(8) Å, b = 9.7316(9) Å, c = 10.7905(11) Å, α = 108.300(2), β = 109.386(2)°, γ = 94.3360(10), V = 729.62(12) Å3, Z = 2. Compound 2 crystallizes in the monoclinic, space group P2(1), with a = 10.8635(11) Å, b = 6.2690(7) Å, c = 11.5810(14) Å, β = 106.9180(10)°, V = 754.57(15) Å3, Z = 2. Compound 3 crystallizes in the monoclinic, space group C2/c, with a = 22.011(2) Å, b = 5.6418(2) Å, c = 16.5081(13) Å, β = 97.1680(10)°, V = 2,034.0(3) Å3, Z = 4. Supramolecular architectures of the compounds 1–3 involve O–H···O/N–H···O hydrogen bonds as well as other noncovalent associations. The role of these noncovalent interactions in the crystal packing is analysed. These salts displayed 3D framework structure for the synergistic effect of the various noncovalent interactions.

Graphical abstract 10.1007/s10870-013-0475-1.gif