Crystal and Solid-State Arrangement Trends of Halogenated Boron Subphthalocyanines
datasetposted on 07.05.2014 by Graham E. Morse, Ivan Gong, Yazan Kawar, Alan J. Lough, Timothy P. Bender
Datasets usually provide raw data for analysis. This raw data often comes in spreadsheet form, but can be any collection of data, on which analysis can be performed.
A series of new crystal structures for the boron subphthalocyanine (BsubPc) derivatives chloro hexachloro BsubPc (Cl-Cl6BsubPc), chloro dodecachloro BsubPc (Cl-Cl12BsubPc), bromo/chloro hexachloro BsubPc (Br0.27|Cl0.73-Cl6BsubPc), bromo dodecachloro BsubPc (Br-Cl12BsubPc), and pentafluorophenoxy dodecachloro BsubPc (F5PhO-Cl12BsubPc) are reported. By combining these new crystal structures with a series of previously published structures into a comprehensive study, we have outlined several new structure crystal property/solid-state arrangement relationships for this expanded list of BsubPc derivatives. Parameters that were examined to establish the relationships include (a) geometric descriptors of the BsubPc molecular structure including the bowl shape of the BsubPcs; (b) molar density of the crystals; and (c) void volume fraction (Φ). Variations in the peripheral substituents (from hydrogen to fluorine and chlorine) were found to have a profound effect on the solid-state arrangement. No significant changes were noted when the axial substituent was varied from chlorine to bromine, whereas replacement of the axial halide with a pentafluorophenoxy fragment resulted in a notable change (as expected). It was also found that Cl-C12BsubPc (and its derivatives) had a high tendency to co-crystallize with solvents (form solvates), which resulted in a significantly different solid-state arrangement. We believe the observations detailed in this paper will lead to routes to engineer the crystallization of BsubPcs to facilitate tailored solid-state arrangement and properties.