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


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

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

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

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