Contrasting solid-state structures of trithiocyanuric acid and cyanuric acid

Crystal Growth and Design

Volumn 6, Issue 4, 2006, Pages 846-848

  Guo, Fang ^a   Cheung, Eugene Y ^a   Harris, Kenneth D M ^a   Pedireddi, V R ^b  

^a CARDIFF UNIVERSITY   (United Kingdom)

^b NATIONAL CHEMICAL LABORATORY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33646378145     PISSN: 15287483     EISSN: None     Source Type: Journal    
DOI: 10.1021/cg0601094     Document Type: Article

References (43)

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32. α1; transmission mode; foil sample holder; linear position-sensitive VANTEC detector covering 12° in 2θ; 2θ range 8°-70°; step size 0.0167°; data collection time 14 h].
33. wp = 2.20%).
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38. The GA structure solution calculation involved one TTCA molecule in the asymmetric unit, requiring six structural variables {x, y, z, θ, φ, ψ} to define the position and orientation of the rigid molecule within the unit cell. The GA calculation involved the evolution of 80 generations for a population of 100 structures, with 50 mating operations and 30 mutation operations carried out per generation. The best structure solution was taken as the starting structural model for Rietveld refinement.
39. p = 2.06%; 3651 profile points; 53 refined variables.
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41. Consistent with the fact that the PXRD pattern has a peak of dominant intensity, indexed as (120).
42. The 5⋯N and S⋯C distances to all C and N atoms of the ring of the adjacent molecule are in the range 3.59-3.71 Å.
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