Acta Crystallographica Section B

Structural Science

Volume 68, Part 6 (December 2012)

research papers

Acta Cryst. (2012). B68, 636-645    [ doi:10.1107/S0108768112037184 ]

The first report of the crystal structure of non-solvated [mu]-oxo boron subphthalocyanine and the crystal structures of two solvated forms

M. V. Fulford, A. J. Lough and T. P. Bender

Abstract: The first instance of the solvent-free X-ray determined single-crystal structure of the oxygen-bridged boron subphthalocyanine dimer [[mu]-oxo-(BsubPc)2, C48H24B2N12O] is reported. Single crystals obtained by train sublimation were found to have [mu]-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 [mu]-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 [mu]-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 [mu]-oxo-(BsubPc)2 [[mu]-oxo-(BsubPc)2·2DCB]. It is also reported that the conversion of bromo-boron subphthalocyanine (Br-BsubPc) to [mu]-oxo-(BsubPc)2 happens on train sublimation which resulted in the acquisition of a partially hydrated crystal [[mu]-oxo-(BsubPc)2·0.25H2O].

Keywords: boron subphthalocyanine; oxygen-bridged dimer; solid-state arrangement.

hkldisplay filedownload file

Structure factor file (CIF format) (420.5 kbytes)
[ doi:10.1107/S0108768112037184/ry5043H2O-m-oxo-BsubPcsup2.hkl ]
Contains datablock k11136

hkldisplay filedownload file

Structure factor file (CIF format) (556.5 kbytes)
[ doi:10.1107/S0108768112037184/ry5043DCB-m-oxo-BsubPcsup3.hkl ]
Contains datablock k11296

hkldisplay filedownload file

Structure factor file (CIF format) (158.7 kbytes)
[ doi:10.1107/S0108768112037184/ry5043m-oxo-BsubPc-sublsup4.hkl ]
Contains datablock k11292


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