Sample Originator: T. Khan, Michael B. Hursthouse, Simon J. Coles and P. J. Skabara.



Identification Number:10.5258/ecrystals/102
Date Created:04 October 2000
Deposited On:21 Jan 2008 15:29
Deposited By:A.N. Admin

Depositor Comments

In the presence of perchloric acid, an unusual 1,4-aryl shift is observed for two electron-rich 4,5-bis[hydroxy(aryl)methyl]-1,3-dithiole-2-thiones; the X-ray crystal structure of compound 8 confirms the structural identity of the rearrangement product.

Data collection parameters

Chemical formulaC19 H16 O3 S3
Crystal morphology
Crystal systemTriclinic
Space group symbolP-1
Cell length a10.349(2)
Cell length b12.081(2)
Cell length c15.099(3)
Cell angle alpha91.00(3)
Cell angle beta103.07(3)
Cell angle gamma90.72(3)
Data collection temperature150(2)

Refinement results

Solution figure of merit0.0629
R Factor (Obs)0.0412
R Factor (All)0.0651
Weighted R Factor (Obs)0.0948
Weighted R Factor (All)0.1038

Citation: Khan, T. and Hursthouse, Michael B. and Coles, Simon J. and Skabara, P. J. (2000) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/102)
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