Crystal structure of N,N′-didecylpyromellitic diimide

• Main Authors: Hansu Im, Myong Yong Choi, Cheol Joo Moon, Tae Ho Kim
• Format: Article
• Language: English
• Published: International Union of Crystallography 2017-06-01
• Series: Acta Crystallographica Section E: Crystallographic Communications
• Subjects: crystal structure; theoretical calculations; pyromellitic diimide; hydrogen bond
• Online Access: http://scripts.iucr.org/cgi-bin/paper?S2056989017006867

The title compound, C30H44N2O4 [systematic name: 2,6-didecylpyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetraone], consists of a central pyromellitic diimide moiety with terminal decyl groups at the N-atom positions. The centre of the molecule lies on a crystallographic inversion centre so the asymmetric unit contains one half-molecule. The molecule 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 molecules, which is reinforced by C—H...O hydrogen bonds and C—O...π interactions, forming a classic herringbone structure. The molecular structure is consistent with the theoretical calculations performed by density functional theory (DFT).