Crystal Structure of Dimethylamine 3,5-Dinitrobenzoic Acid Organic Adduct

The title adduct （C9H11N3O6, Mr= 257.21） was synthesized and it crystallizes in orthorhombic, space group P212121 with a = 5.8835（19）, b =9.517（3）, c = 20.399（6） A, V= 1142.2（6） ,A^3 Z = 4, Dc= 1.496 g/cm^3, F（000） = 536,μ（MoKα） = 0.128 mm^-1, the final R = 0.0396 and wR = 0.0800 for 1047 observed reflections with I 〉 2σ（I）. The compound is a 1：1 adduct of dimethylamine and 3,5-dinitrobenzoic acid which are linked by hydrogen bonds to form a two-dimensional network. The dimethylamine is protonated at the nitrogen atom with the proton from the carboxyl of 3,5- dinitrobenzoic acid.

Crystal Structure of Nicotinic Acid·3,5-dinitrobenzoic Acid Organic Adduct

The title compound nicotinic acid3,5-dinitrobenzoic acid (NDNT) has been obtained by the reaction of nicotinic acid with 3,5-dinitrobenzoic acid in deionic water at room temperature. The crystal is of monoclinic, space group P21/n with a = 14.053(6), b = 5.046(2), c = 20.105(8) ? ?= 103.573(8)? C13H9N3O8, Mr = 335.23, Z = 4, V = 1385.8(10) 3, Dc = 1.607 g/cm3, (MoK? = 0.137 mm-1, F(000) = 688, R = 0.0435 and wR = 0.0993 for 1239 observed reflections (I > 2(I)). In the crystals, the asymmetric unit contains one nicotinic acid (C6H5NO2) and one 3,5- dinitrobenzoic acid (C7H4N2O6) molecules which are linked by some hydrogen bonds to form a twenty-membered hydrogen-bonded ring and an extended linear structure.

Synthesis, Structure and Theoretical Calculation of Imidazolium 3,5-Dinitrobenzoate

The title adduct imidazolium 3,5-dinitrobenzoate has been synthesized in aqueous solution and characterized by elemental analyses, IR spectrum and X-ray crystallography. The title compound belongs to monoclinic, space group P21/n with a = 7.5540（9）, b = 21.333（2）, c = 7.7823（9）A, β = 102.741（2）^o, C10H8N4O6, Mr = 280.20, V= 1223.3（2）A^3, Z = 4, Dc = 1.521 g/cm^3, F（000） = 576, p = 0.129 mm^-1, the final R = 0.0433 and wR = 0.1092 for 2001 observed reflections with I 〉 2a（I）. The structural analysis indicates the component ions are linked by N-H...O hydrogen bonds into an infinite one-dimensional C2^2 （8） chain parallel to the [1 0 -1] direction. Moreover, the theoretical investigations of the title compound with HF/6-31G（d） method were performed, and its stability, frontier molecular orbital composition and Mulliken charge distribution were also discussed.

Synthesis and Crystal Structure of a Novel Organic Adduct Nonlinear Optical Material: 3,5-Dinitrobenzonic Acid·ethanolamine (3,5-DNBEA)

The title compound （C2H7NO·C7H4N2O6） has been obtained by the reaction of ethanolamine with 3,5-dinitrobenzoic acid in deionized water at room temperature. The crystal crystallizes in orthorhombic, space group P212121 with a = 6.048（2）, b = 9.146（3）, c = 21.955（7） A^°, C9H11N3O7, Mr = 273.21, Z = 4, V= 1214.3（7） , A^°3, Dc = 1.494 g/cm^3, F（000） = 568,μ（MoKα） = 0.131 mm^-1, R1 = 0.0338 and wR2 = 0.0497. The new organic adduct is composed of one ethanolamine and one 3,5-dinitrobenzoic acid, which are linked up by O-H…O and N-H…O types of hydrogen bonds to form a nine-membered ring and an eleven-membered ring, extending into a one-dimensional network structure.