Acta Cryst. (2012). C68, o459-o464 [ doi:10.1107/S0108270112040425 ]
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 with Z = 2. The structure contains two centrosymmetric -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 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
Structure factor file (CIF format) (273.1 kbytes)
Structure factor file (CIF format) (203.8 kbytes)
Structure factor file (CIF format) (180.1 kbytes)
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