Crystal structure of N, N'-di-decyl-pyromellitic di-imide

Acta Crystallogr E Crystallogr Commun. 2017 May 12;73(Pt 6):838-841. doi: 10.1107/S2056989017006867. eCollection 2017 Jun 1.

Abstract

The title compound, C30H44N2O4 [systematic name: 2,6-di-decyl-pyrrolo-[3,4-f]iso-indole-1,3,5,7(2H,6H)-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).

Keywords: crystal structure; hydrogen bond; pyromellitic di­imide; theoretical calculations.