Contrasting solid-state structures of trithiocyanuric acid and cyanuric acid

Guo F; Cheung EY; Harris KDM; Pedireddi VR

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Contrasting solid-state structures of trithiocyanuric acid and cyanuric acid

机译：三硫氰尿酸和氰尿酸的对比固态结构

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Although trithiocyanuric acid (TTCA) has been investigated widely as an agent in the formation of molecular cocrystals, the crystal structure of pure TTCA has never been determined. Attempts to grow crystals of pure TTCA by crystallization from solution invariably lead to the formation of solvate cocrystals, and desolvation of these materials leads to polycrystalline powder samples. In this paper, we report the structure determination of pure TTCA directly from powder X-ray diffraction data, using the direct-space genetic algorithm technique for structure solution followed by Rietveld refinement. The structure presents interesting contrasts to that of the oxygen analogue, cyanuric acid, and alludes to the possibility that both compounds might be capable of exhibiting polymorphism.

机译：尽管三硫氰尿酸（TTCA）作为形成分子共晶体的试剂已被广泛研究，但从未确定纯TTCA的晶体结构。试图通过从溶液中结晶来生长纯TTCA晶体的过程总是导致形成溶剂化物共晶体，而这些材料的去溶剂化会导致形成多晶粉末样品。在本文中，我们直接使用粉末X射线衍射数据报告了纯TTCA的结构测定，使用直接空间遗传算法技术进行结构求解，然后进行Rietveld提纯。该结构与氧类似物氰尿酸形成有趣的对比，并暗示两种化合物都可能具有多态性。

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《Crystal growth & design》 |2006年第4期|共3页
作者
Guo F; Cheung EY; Harris KDM; Pedireddi VR;
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正文语种 eng
中图分类晶体学;
关键词
POWDER DIFFRACTION DATA; GENETIC ALGORITHM; CRYSTAL-STRUCTURE; X-RAY; CHANNEL STRUCTURES; MELAMINE LATTICE; CO-CRYSTALS; MOLECULES; ADDUCTS; SULFUR;

机译：粉末衍射数据;遗传算法;晶体结构;X射线;通道结构;蜜胺晶格;共晶体;分子;添加剂;硫;

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1. Contrasting solid-state structures of trithiocyanuric acid and cyanuric acid [J] . Guo F, Cheung EY, Harris KDM, Crystal growth & design . 2006,第4期

机译：三硫氰尿酸和氰尿酸的对比固态结构
2. Coordination compounds of nickel with trithiocyanuric acid Part III. Crystal and molecular structure of [Ni(bapen)(ttcH)] centre dot 2H_2O (bapen = N,N'-bis(3-aminopropyl)ethylenediamine, ttcH_3 = trithiocyanuric acid) [J] . Pavel Kopel, Zdenek Travnicek, Libor Kvitek, Polyhedron: The International Journal for Inorganic and Organometallic Chemistry . 1999,第12期

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3. Coordination compounds of nickel with trithiocyanuric acid. Part IV.Strcuture of [Ni(pmdien)(ttcH)] (pmdien=N,N,N',N',N"-pentamethyldiethylenetriamine,ttcH_3=trithiocyanuric acid) [J] . Pavel Kopel, Zdenek Travnicek, Libor Kvitek, Transition Metal Chemistry . 2001,第3期

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4. Melamine Medicated by Gastric Acid to Cyanuric Acid Lead to Kidney Damage and its Repair [C] . Zheng Qi, Miao Yu, Guosong Xin, International Conference on Manufacturing Science and Engineering . 2015

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5. Three dimensional structure determination for single crystal and uniaxially aligned amino acids by magic angle spinning solid-state NMR. [D] . Gross, Benjamin Jay. 2004

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6. Regioselective Copper-Catalyzed Amination of Chlorobenzoic Acids: Synthesis and Solid-State Structures of N-Aryl Anthranilic Acid Derivatives [O] . Xuefeng Mei, Adam T. August, Christian Wolf -1

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7. Mechanochemical Preparation and Solid-State Characterization of 1:1 and 2:1 Ionic Cocrystals of Cyanuric Acid with Alkali Halides [O] . Oleksii Shemchuk, Fabrizia Grepioni, Dario Braga 2020

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8. DETERMINATION OF BORIC ACID IN ADMIXTURE WITH CYANURIC ACID [R] . Raymond N. Rogers 1965

机译：用氰尿酸测定添加剂中硼酸的含量

Contrasting solid-state structures of trithiocyanuric acid and cyanuric acid

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