(η⁵-Pentamethylcyclopentadienyl)rhodium(κC-1-(2,3,4,5,6-pentafluorophenylmethyl)-3-benzylimidazol-2-ylidene) dichloride (1a) and its iridium analogue (1b) crystallize as dichloromethane solvates in the enantiomorphous space group P2₁2₁2₁. (η⁵-Pentamethylcyclopentadienyl)rhodium(κC-1-(4-trifluoromethyl-2,3,5,6-tetrafluorophenylmethyl)-3-benzylimidazol-2-ylidene) dichloride (2a) and its iridium analogue (2b) crystallize as dichloromethane solvates in the polar space group Pca2₁. All the crystal structures possess columns of alternating complex and dichloromethane molecules which are linked by hydrogen bonding. Perpendicular to these is hydrogen bonding between the imidazol-2-ylidene hydrogen atoms and chloride ligands. The crystal structures of 2a and 2b also display intermolecular π–π stacking between the phenyl and trifluoromethyltetrafluorophenyl rings of molecules in a direction perpendicular to the columns and hydrogen bonding between the complex molecules. In contrast those of 1a and 1b display intermolecular lone pair–π interactions in the same direction as the hydrogen bonding between the complex molecules. DFT calculations reveal that the π–π stacking and lone pair–π interactions are of approximately the same energy. The difference in the structures arises from the steric requirements of the trifluoromethyl group.

（η ⁵ -五甲基）铑（κC-1-（2,3,4,5,6-五氟苯基）-3- benzylimidazol -2-亚基）二氯化物（1A）和它的类似物铱（1B）结晶作为在二氯甲烷溶剂化物对映空间群P 2 ₁ 2 ₁ 2 ₁。（η5-^五甲基环戊二烯基）铑（κC-1-（4-三氟甲基-2,3,5,6-四氟苯基甲基）-3-苄基咪唑-2-亚丙基）二氯化物（2a）和其铱类似物（2b）结晶为二氯甲烷极性空间群P ca2 _1中的溶剂化物。所有晶体结构都具有交替的复合分子和二氯甲烷分子的列，这些分子通过氢键连接。与这些垂直的是咪唑-2-亚烷基氢原子和氯化物配体之间的氢键。2a和2b的晶体结构还显示出分子的π-π分子在垂直于柱的方向上与分子的苯基和三氟甲基四氟苯基环之间堆积，并且在复杂分子之间形成氢键。相比之下，1a和1b分子间孤对-π相互作用与复杂分子之间的氢键方向相同。DFT计算表明，π-π堆积和孤对-π相互作用具有大约相同的能量。结构上的差异是由三氟甲基的空间要求引起的。