Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights-Reference-Cited by-同舟云学术

Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights

Published:2019 Issue:43 Volume:10 Page:9988-9997
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Cui Peng¹²³⁴,McMahon David P.⁵⁶⁷⁴,Spackman Peter R.⁵⁶⁷⁴⁸,Alston Ben M.¹²³⁴⁸,Little Marc A.¹²³⁴^ORCID,Day Graeme M.⁵⁶⁷⁴^ORCID,Cooper Andrew I.¹²³⁴⁸^ORCID

Affiliation:

1. Department of Chemistry and Materials Innovation Factory

2. University of Liverpool

3. Liverpool

4. UK

5. Computational Systems Chemistry

6. School of Chemistry

7. University of Southampton

8. Leverhulme Research Centre for Functional Materials Design

Abstract

New crystal forms of two well-studied organic molecules are identified in a computationally targeted way, by combining structure prediction with a robotic crystallisation screen, including a ‘hidden’ porous polymorph of trimesic acid.

Funder

Diamond Light Source

FP7 Ideas: European Research Council

Leverhulme Trust

Engineering and Physical Sciences Research Council

China Scholarship Council

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/SC/C9SC02832C