The crystal structure of boron subphthalocyanine chloride [systematic name: chlorido(subphthalocyaninato)boron], C24H12BClN6, a material of widespread interest in organic electronic device applications, has been redetermined with a higher precision using large single crystals obtainedviaslow train sublimation. Details are given for the construction and operation of the train sublimation system, which has been designed to reproducibly yield single crystals suitable for diffraction experiments in a manner which approximates the vacuum deposition conditions commonly used to fabricate organic electronic devices. Diffraction experiments were conducted using two crystal samples and four temperatures (90, 123, 147 and 295 K), enabling a discussion of changes in the unit cell and intermolecular interactions with respect to temperature and in comparison to two previously published structures of Cl-BsubPc. The redetermined structure confirms the original structure published 41 years ago [Meller & Ossko (1972).Monatsh. Chem.103, 150–155], with significantly improved precision for the geometric parameters. Analysis of the crystal structure revealed three intersecting ribbon motifs formed through a combination of π–π and halogen–π (specifically B—Cl...π) interactions. H atoms were refined independently in order to facilitate a thorough discussion of these intermolecular interactions using Hirshfeld surface analysis.
Organic Electronic Device Modeling at the Nanoscale
