Acta Crystallographica Section B

Structural Science

Volume 68, Part 6 (December 2012)


research papers



Acta Cryst. (2012). B68, 677-685    [ doi:10.1107/S0108768112045636 ]

The polymorphs of ROY: application of a systematic crystal structure prediction technique

M. Vasileiadis, A. V. Kazantsev, P. G. Karamertzanis, C. S. Adjiman and C. C. Pantelides

Abstract: We investigate the ability of current ab initio crystal structure prediction techniques to identify the polymorphs of 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile, also known as ROY because of the red, orange and yellow colours of its polymorphs. We use a methodology combining the generation of a large number of structures based on a computationally inexpensive model using the CrystalPredictor global search algorithm, and the further minimization of the most promising of these structures using the CrystalOptimizer local minimization algorithm which employs an accurate, yet efficiently constructed, model based on isolated-molecule quantum-mechanical calculations. We demonstrate that this approach successfully predicts the seven experimentally resolved structures of ROY as lattice-energy minima, with five of these structures being within the 12 lowest energy structures predicted. Some of the other low-energy structures identified are likely candidates for the still unresolved polymorphs of this molecule. The relative stability of the predicted structures only partially matches that of the experimentally resolved polymorphs. The worst case is that of polymorph ON, whose relative energy with respect to Y is overestimated by 6.65 kJ mol-1. This highlights the need for further developments in the accuracy of the energy calculations.

Keywords: polymorphism; ab initio crystal structure prediction; ROY.


txtdisplay filedownload file

Text file (1244.1 kbytes)
[ doi:10.1107/S0108768112045636/ps5020sup1.txt ]
Computed PXRD patterns for 7 candidate polymorphs and comparative energy calculations


pdfdisplay filedownload file

Portable Document Format (PDF) file
[ doi:10.1107/S0108768112045636/ps5020sup2.pdf ]
Computed PXRD patterns for 7 candidate polymorphs and comparative energy calculations


Notes:

To open or display or play some files, you may need to set your browser up to use the appropriate software. See the full list of file types for an explanation of the different file types and their related mime types and, where available links to sites from where the appropriate software may be obtained.

The download button will force most browsers to prompt for a file name to store the data on your hard disk.

Where possible, images are represented by thumbnails.

 bibliographic record in  format

  Find reference:   Volume   Page   
  Search:     From   to      Advanced search

Copyright © International Union of Crystallography
IUCr Webmaster