Acta Crystallographica Section C

Volume 65, Part 7 (July 2009)

organic compounds

ln3130 scheme

Acta Cryst. (2009). C65, o352-o356 [ doi:10.1107/S0108270109018952 ]

Three solvates of a bis-mesoionic fluorescent yellow pigment

J. Brüning, M. Bolte and M. U. Schmidt

Abstract: p-Phenylenebis(2-oxo-3-phenyl-1,2-dihydropyrido[1,2-a]pyrimidin-5-ium-4-olate), C₃₄H₂₂N₄O₄, is a bis-mesoionic yellow pigment that shows fluorescence in the solid state. During a polymorph screening, single crystals of three solvates were grown and their crystal structures determined. Solvent-free crystals were not obtained. A solvate with N-methylpyrrolidone (NMP) and propan-2-ol, C₃₄H₂₂N₄O₄·2C₅H₉NO·C₃H₈O, (Ia), and an NMP trisolvate, C₃₄H₂₂N₄O₄·3C₅H₉NO, (Ib), crystallize with pigment molecules on inversion centres. The NMP/propan-2-ol mixed solvate (Ia) forms O-HO hydrogen bonds between the different solvent molecules. In both structures, at least one of the solvent molecules is disordered. A third solvate structure, C₃₄H₂₂N₄O₄·0.5C₅H₉NO·C₄H₁₀O, (Ic), was obtained by crystallization from NMP and butan-1-ol. In this case, there are two symmetry-independent pigment molecules, both situated on inversion centres. The solvent molecules are heavily disordered and their contribution to the scattering was suppressed. This solvate displays a channel structure, whereas the other two solvates form layer structures.

Formula: C₃₄H₂₂N₄O₄·2C₅H₉NO·C₃H₈O, C₃₄H₂₂N₄O₄·3C₅H₉NO and C₃₄H₂₂N₄O₄·0.5C₅H₉NO·C₄H₁₀O


	Structure factor file (CIF format) (201.1 kbytes) [ doi:10.1107/S0108270109018952/ln3130Iasup2.hkl ] Contains datablock Ia

	Structure factor file (CIF format) (210.2 kbytes) [ doi:10.1107/S0108270109018952/ln3130Ibsup3.hkl ] Contains datablock Ib

	Structure factor file (CIF format) (383.4 kbytes) [ doi:10.1107/S0108270109018952/ln3130Icsup4.hkl ] Contains datablock Ic

Notes:

To open or display or play some files, you may need to set your browser up to use the appropriate software. See the full list of file types for an explanation of the different file types and their related mime types and, where available links to sites from where the appropriate software may be obtained.

The download button will force most browsers to prompt for a file name to store the data on your hard disk.

Where possible, images are represented by thumbnails.

Search: From to Advanced search