Acta Cryst. (2012). B68, 636-645 [ doi:10.1107/S0108768112037184 ]
Abstract: The first instance of the solvent-free X-ray determined single-crystal structure of the oxygen-bridged boron subphthalocyanine dimer [-oxo-(BsubPc)2, C48H24B2N12O] is reported. Single crystals obtained by train sublimation were found to have -oxo-(BsubPc)2 organized into a C2/c space group. The crystal structure obtained by sublimation is of particular interest as it is highly symmetric and also of notably high density when compared with other BsubPc crystals. The acquisition of this crystal structure came about from the direct chemical synthesis of -oxo-(BsubPc)2 followed by a work-up which culminated in obtaining the single crystals by sublimation. Several methods for the direct chemical synthesis of -oxo-(BsubPc)2 were also investigated each using dichlorobenzene as the solvent. On standing, these reaction mixtures produced a crystal of the dichlorobenzene (DCB) solvate of -oxo-(BsubPc)2 [-oxo-(BsubPc)2·2DCB]. It is also reported that the conversion of bromo-boron subphthalocyanine (Br-BsubPc) to -oxo-(BsubPc)2 happens on train sublimation which resulted in the acquisition of a partially hydrated crystal [-oxo-(BsubPc)2·0.25H2O].
Keywords: boron subphthalocyanine; oxygen-bridged dimer; solid-state arrangement.
Structure factor file (CIF format) (420.5 kbytes)
Structure factor file (CIF format) (556.5 kbytes)
Structure factor file (CIF format) (158.7 kbytes)
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