Im Hansu, Choi Myong Yong, Moon Cheol Joo, Kim Tae Ho
Department of Chemistry (BK21 plus) and Research Institute of Natural Sciences, Gyeongsang National University, Jinju 52828, Republic of Korea.
Acta Crystallogr E Crystallogr Commun. 2017 May 12;73(Pt 6):838-841. doi: 10.1107/S2056989017006867. eCollection 2017 Jun 1.
The title compound, CHNO [systematic name: 2,6-di-decyl-pyrrolo-[3,4-]iso-indole-1,3,5,7(2,6)-tetra-one], consists of a central pyromellitic di-imide moiety with terminal decyl groups at the N-atom positions. The centre of the mol-ecule lies on a crystallographic inversion centre so the asymmetric unit contains one half-mol-ecule. The mol-ecule exhibits a rod-shaped conformation, like other similar compounds of this type, the distance between the ends of terminal decyl groups being 32.45 Å. The packing is dominated by a lamellar arrangement of the mol-ecules, which is reinforced by C-H⋯O hydrogen bonds and C-O⋯π inter-actions, forming a classic herringbone structure. The mol-ecular structure is consistent with the theoretical calculations performed by density functional theory (DFT).
标题化合物CHNO [系统名称：2,6 - 二癸基 - 吡咯并[3,4 - ]异吲哚 - 1,3,5,7(2,6) - 四酮]由一个中心均苯四甲酸二酰亚胺部分和在N原子位置带有末端癸基的部分组成。分子中心位于一个晶体学倒转中心上，因此不对称单元包含半个分子。该分子呈现出棒状构象，与这类其他类似化合物一样，末端癸基两端之间的距离为32.45 Å。堆积主要由分子的层状排列主导，通过C - H⋯O氢键和C - O⋯π相互作用得到加强，形成经典的人字形结构。分子结构与通过密度泛函理论（DFT）进行的理论计算一致。
