Structural and vibrational characterization of 1-(diaminomethylene)-thiouron-1-ium 4-aminobenzoate

Journal of Molecular Structure（2021）

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摘要

•1-(diaminomethylene)thiouron-1-ium 4-aminobenzoate in crystalline form was obtained.•The compound was characterized by single crystal X-ray diffraction, IR and Raman.•Deuterated analogue was also characterized.•The structure shows a 3D network of intermolecular NH…O and NH…N hydrogen bonds.•Hirshfeld surface and 2D fingerprint plots have been analysed.

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关键词

1-(diaminomethylene)thiouron-1-ium 4-aminobenzoate,Crystal structure,Hydrogen bonds,Hirshfeld surface,IR and Raman spectroscopy,DFT

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