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Title: Structural and spectroscopic characterisation of bis[1-(diaminomethylene)thiouron-1-ium] fumarate.
Authors: Janzac, Jan
Perpétuo, Genivaldo Julio
Keywords: Crystal structure
Hydrogen bonds
Issue Date: 2011
Citation: JANZAC, J.; PERPÉTUO, G. J. Structural and spectroscopic characterisation of bis[1-(diaminomethylene)thiouron-1-ium] fumarate. Journal of Molecular Structure, v. 988, p. 73-78, 2011. Disponível em: <>. Acesso em: 19 fev. 2015.
Abstract: The single crystals of bis[1-(diaminomethylene)thiouron-1-ium] fumarate were grown using a solution growth technique. The compound crystallises in the centrosymmetric P21/c space group of the monoclinic system. The conformation of the 1-(diaminomethylene)thiouron-1-ium cation is not strictly planar, but twisted. Both arms of the cation are oppositely rotated by 13.8(1)_ around the CAN bonds involving the central N atom. The fumarate(2_) anion is also non-planar, both deprotonated carboxylate groups are oppositely turned in relation to the planar carbon chain. The arrangement of oppositely charged components, i.e. 1-(diaminomethylene)thiouron-1-ium cations and fumarate(2_) anions in the crystal is mainly determined by ionic and hydrogen-bonding interactions forming three-dimensional network. The compound was also characterised by the FT-IR and Raman spectroscopy. The characteristic bands of the NH2, C=S and COO_ groups as well as of CANAC, NACAN, CACOO and C@CAC skeletal groups are discussed. The vibrational assignments have been supported by the isotropic frequency shift.
ISSN: 0022-2860
metadata.dc.rights.license: O periódico Journal of Molecular Structure concede permissão para depósito do artigo no Repositório Institucional da UFOP. Número da licença: 3564810048449.
Appears in Collections:DEFIS - Artigos publicados em periódicos

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