Powder diffraction and crystal structure prediction identify four new coumarin polymorphs

Author:

Shtukenberg Alexander G.12345ORCID,Zhu Qiang67859ORCID,Carter Damien J.10111213,Vogt Leslie1345ORCID,Hoja Johannes1415161718ORCID,Schneider Elia1345,Song Hongxing1345,Pokroy Boaz1920212223,Polishchuk Iryna1920212223,Tkatchenko Alexandre1415161718ORCID,Oganov Artem R.242526279ORCID,Rohl Andrew L.10111213ORCID,Tuckerman Mark E.134528,Kahr Bart12345ORCID

Affiliation:

1. Department of Chemistry

2. Molecular Design Institute

3. New York University

4. New York City

5. USA

6. Department of Physics and Astronomy

7. High Pressure Science and Engineering Center

8. University of Nevada Las Vegas

9. Department of Geosciences

10. Curtin Institute for Computation and Department of Chemistry

11. Curtin University

12. Perth

13. Australia

14. Fritz-Haber-Institut der Max-Planck-Gesellschaft

15. Berlin

16. Germany

17. Physics and Materials Science Research Unit

18. University of Luxembourg

19. Department of Materials Science and Engineering

20. Russell Berrie Nanotechnology Institute

21. Technion Israel Institute of Technology

22. Haifa 32000

23. Israel

24. Skolkovo Institute of Science and Technology

25. Skolkovo Innovation Center

26. Moscow 143026

27. Russia

28. Courant Institute of Mathematical Sciences

Abstract

Crystal structures of four new coumarin polymorphs were solved by crystal structure prediction method and their lattice and free energies were calculated by advanced techniques.

Funder

National Nuclear Security Administration

Army Research Office

Division of Materials Research

Australian Research Council

Seventh Framework Program

European Union Seventh Framework Programme

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Reference75 articles.

1. High-throughput crystallization: polymorphs, salts, co-crystals and solvates of pharmaceutical solids

2. M. Kuhnert-Brandstätter , Thermomicroscopy in the Analysis of Pharmaceuticals, Pergamon, Oxford, 1971

3. F. Bernauer , “Gedrillte” Krystalle, Gebrüder Borntraeger, Berlin, 1929

4. Growth Actuated Bending and Twisting of Single Crystals

5. Bernauer′s Bands

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