Symmetry Breaking in Molecular Crystal Structures
Lead Research Organisation:
Durham University
Department Name: Chemistry
Abstract
This project aims to understand and manipulate crystal packing effects and crystal structure based on a parameter termed Z'. Broadly, Z' represents the number of molecules it takes to produce a building block that will tesselate in space to produce a crystal structure. For most molecular compounds Z' = 1 and hence the few that have Z' > 1 (8.8% of known structures of small organic molecules) are exceptions in some way. We believe that the exceptions prove the rule. Why is it that this subset of compounds do not pack in a normal way? What is special about them? It is the primary focus of this proposal that in order to understand crystal packing it is not merely instructive, but vital to go beyond space group prediction and surveys, and to examine on a chemical basis, cases in which more than one molecule occupies the crystallographic asymmetric unit (Z' > 1). By definition, interactions between such molecules are not of the usual crystallographic symmetry and thus indicate cases in which a supramolecular synthon (a crystal packing interaction of predictive utility) is sufficiently robust to buck the trend. Moreover, these structures can sometimes be interpreted as 'fossil relics of the fastest growing crystal nucleus' and hence can also provide fundamental insight into crystal nucleation and growth processes.
Organisations
Publications
Anderson K
(2008)
Designing Co-Crystals of Pharmaceutically Relevant Compounds That Crystallize with Z ' > 1
in Crystal Growth & Design
Anderson K
(2007)
Au···Au Interactions: Z ' > 1 Behavior and Structural Analysis
in Inorganic Chemistry
Anderson K
(2008)
Supramolecular Synthon Frustration Leads to Crystal Structures with Z ' > 1
in Crystal Growth & Design
Anderson K
(2011)
Size does matter-the contribution of molecular volume, shape and flexibility to the formation of co-crystals and structures with Z' > 1
in CrystEngComm
Anderson K
(2011)
Trimethyltin Hydroxide: A Crystallographic and High Z ' Curiosity
in Crystal Growth & Design
Anderson K
(2011)
Dominance of Charge-Assisted Hydrogen Bonding on Short Contacts and Structures that Crystallize with Z ' > 1
in Crystal Growth & Design
Anderson KM
(2008)
Structure calculation of an elastic hydrogel from sonication of rigid small molecule components.
in Angewandte Chemie (International ed. in English)
Qureshi N
(2016)
Anion hydrogen bonding from a 'revealed' urea ligand
in CrystEngComm
Reddy J
(2016)
Polymorphism of ( Z )-3-Bromopropenoic Acid: A High and Low Z ' Pair
in Crystal Growth & Design
Steed JW
(2016)
Understanding exceptional polymorphs.
in Acta crystallographica Section B, Structural science, crystal engineering and materials
Steed JW
(2013)
The role of co-crystals in pharmaceutical design.
in Trends in pharmacological sciences
Steed KM
(2015)
Packing problems: high Z' crystal structures and their relationship to cocrystals, inclusion compounds, and polymorphism.
in Chemical reviews
Description | Key insights into the crystalline structure of organic crystals |
Exploitation Route | Insights into pharmaceutical crystal structure |
Sectors | Chemicals Pharmaceuticals and Medical Biotechnology |
URL | http://www.zprime.co.uk |
Description | Findings are fundamental insights into crystal structure and have been summarised in an article published in 2015 in Chemical Reviews |
First Year Of Impact | 2015 |
Sector | Chemicals,Pharmaceuticals and Medical Biotechnology |
Description | Marie Curie IIF |
Amount | £155,415 (GBP) |
Funding ID | FP7-PEOPLE-2011-IIF 301507 |
Organisation | European Union |
Sector | Public |
Country | European Union (EU) |
Start | 09/2011 |
End | 09/2013 |