A crystal structure prediction enigma solved: the gallic acid monohydrate system – surprises at 10 K. Issue 5 (23rd December 2016)

• Record Type: Journal Article
• Authors: Hoser, A. A.; Sovago, I.; Lanza, A.; Madsen, A. Ø.
• Is Part Of: Chemical communications. Volume 53:Issue 5(2017)
• Page Start: 925
• Page End: 928
• Publication Date: 2016-12-23
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/c6cc06799a
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : The unpredictability of polymorph IV of gallic acid monohydrate is explained by high-resolution low-temperature diffraction measurements. Abstract : The seemingly unpredictable structure of gallic acid monohydrate form IV has been investigated using accurate X-ray diffraction measurements at temperatures of 10 and 123 K. The measurements demonstrate that the structure is commensurately modulated at 10 K and disordered at higher temperatures. Aided by charge-density modeling and periodic DFT calculations we show that the disorder gives a substantial stabilization of the structure.