The crystal and molecular structures of N²-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine (1) and its 1:1 ethanol solvate (1.EtOH) are reported. The triazine molecule is substituted by amino, 3,4,5-trimethoxyphenyl and 4-chlorophenylamino groups. The experimental molecular structures are like each other and similar to the calculated gas-phase structure. The molecular packing is distinct in that a twisted supramolecular tape is formed in 1 featuring amino-NH···N (triazine) hydrogen bonds. Similar hydrogen-bonding is evident in 1.EtOH but occurs between centrosymmetrically related molecules. The solvent ethanol molecule plays a pivotal role in the packing by participating amino-NH···O (ethanol) and ethanol-OH···O (methoxy) hydrogen bonds within a jagged supramolecular tape. Many additional non-covalent interactions between the tapes are noted in the three-dimensional molecular packing. These and the conventional hydrogen-bonding interactions have been evaluated by a variety of computational chemistry techniques. The greater crystal lattice energy calculated for 1.EtOH is ascribed to the stability afforded by the additional hydrogen-bonding involving the ethanol molecule and the considerably greater role of π···π stacking interactions in the molecular packing.

N ² -(4-氯苯基)-6-(3,4,5-三甲氧基苯基)-1,3,5-三嗪-2,4-二胺( 1 )及其1:1乙醇溶剂化物的晶体和分子结构( 1.EtOH ) 被报道。三嗪分子被氨基、3,4,5-三甲氧基苯基和4-氯苯基氨基取代。实验的分子结构彼此相似并且与计算的气相结构相似。分子堆积的独特之处在于，在1中形成扭曲的超分子带，其特征在于氨基-NH …N（三嗪）氢键。类似的氢键在1.EtOH中很明显，但发生在中心对称相关分子之间。溶剂乙醇分子通过参与锯齿状超分子带内的氨基-N ·H·O（乙醇）和乙醇-O ·H·O（甲氧基）氢键在堆积中发挥着关键作用。在三维分子堆积中注意到带之间的许多额外的非共价相互作用。这些和传统的氢键相互作用已通过各种计算化学技术进行了评估。1.EtOH计算出的较大晶格能归因于涉及乙醇分子的额外氢键所提供的稳定性以及分子堆积中 π·π 堆积相互作用的显着更大作用。