Trithiocyanuric acid: novel cocrystals and analysis of its tautomeric forms

Wzgarda-Raj Kinga; Rybarczyk-Pirek Agnieszka Justyna; Wojtulewski Slawomir; Palusiak Marcin

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Trithiocyanuric acid: novel cocrystals and analysis of its tautomeric forms

机译：三氰脲酸：新型池组和互变异构形式的分析

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Cocrystals of trithiocyanuric acid with 2,2'-bipyridyl [1,3,5-triazinane-2,4,6-trithione-2,2'-bipyridine (2/1), 2C(3)H(3)N(3)S(3)center dot C10H8N2, (I)] and 4-methylbenzohydrazide [1,3,5-triazinane-2,4,6-trithione-4-methylbenzohydrazide (1/1), C8H10N2O center dot C3H3N3S3, (II)] crystallize in the monoclinic crystal system. In the crystals, molecules of both components are linked by hydrogen bonds. The trithiocyanuric acid molecules are connected by N-H center dot center dot center dot S hydrogen bonds forming R-2(2)(8) synthons, which are further organized into chain motifs. Computations based on quantum chemistry methods have been performed for a more detailed description of the observed tautomerism of trithiocyanuric acid.

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《Acta crystallographica. Section C, Structural chemistry.》 |2021年第1期|共16页
作者
Wzgarda-Raj Kinga; Rybarczyk-Pirek Agnieszka Justyna; Wojtulewski Slawomir; Palusiak Marcin;
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作者单位

Univ Lodz Fac Chem Dept Phys Chem Pomorska 163-165 PL-90236 Lodz Poland;

Univ Lodz Fac Chem Dept Phys Chem Pomorska 163-165 PL-90236 Lodz Poland;

Univ Bialystok Inst Chem Ciolkowskiego 1 K PL-15245 Bialystok Poland;

Univ Lodz Fac Chem Dept Phys Chem Pomorska 163-165 PL-90236 Lodz Poland;

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原文格式 PDF
正文语种 eng
中图分类晶体学;
关键词
trithiocyanuric acid; cocrystal; hydrogen bonding; crystal structure; supramolecular chemistry; quantum chemistry; tautomerism;

机译：三硫氰酸;COCrystal;氢键;晶体结构;超分子化学;量子化学;互变异化;

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Trithiocyanuric acid: novel cocrystals and analysis of its tautomeric forms

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