Acta Crystallographica Section C

Crystal Structure Communications

Volume 68, Part 11 (November 2012)


organic compounds



bi3045 scheme

Acta Cryst. (2012). C68, o459-o464    [ doi:10.1107/S0108270112040425 ]

Sulfonate pseudohalides of boron subphthalocyanine

A. S. Paton, A. J. Lough and T. P. Bender

Abstract: The crystal structures of three sulfonate pseudohalide derivatives of boron subphthalocyanine (BsubPc) are described and compared with four structures of three published sulfonate derivatives. Benzenesulfonate boron subphthalocyanine [(benzenesulfonato)(subphthalocyaninato)boron, C30H17BN6O3S, (I)] crystallizes in the space group P\overline{1} with Z = 2. The structure contains two centrosymmetric [pi]-stacking interactions between the concave faces of the isoindoline units in the BsubPc ligands. 3-Nitrobenzenesulfonate boron subphthalocyanine [(3-nitrobenzenesulfonato)(subphthalocyaninato)boron, C30H16BN7O5S, (II)] crystallizes in the space group P21/c with Z = 4. The structure contains an intermolecular S-O...[pi] interaction from the sulfonate group to a five-membered N-containing ring of an isoindoline unit on the concave side of a neighbouring BsubPc ligand, at a distance of 3.151 (3) Å. The crystal of methanesulfonate boron subphthalocyanine [(methanesulfonato)(subphthalocyaninato)boron, C25H15BN6O3S, (III)] was produced via sublimation and it is not a solvate, in contrast with two previously published structures of the same compound. Compound (III) crystallizes in the space group P21/n with Z = 2, and its structure is similar to that of the more common compound Cl-BsubPc.

Formula: C30H17BN6O3S, C30H16BN7O5S and C25H15BN6O3S


hkldisplay filedownload file

Structure factor file (CIF format) (273.1 kbytes)
[ doi:10.1107/S0108270112040425/bi3045Isup2.hkl ]
Contains datablock I


hkldisplay filedownload file

Structure factor file (CIF format) (203.8 kbytes)
[ doi:10.1107/S0108270112040425/bi3045IIsup3.hkl ]
Contains datablock II


hkldisplay filedownload file

Structure factor file (CIF format) (180.1 kbytes)
[ doi:10.1107/S0108270112040425/bi3045IIIsup4.hkl ]
Contains datablock III


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