Co-crystallisation

I first learnt about crystallisation as a method of purification. It is now a common crystal engineering strategy to try to make multi-component crystals, where molecules don't separate upon crystallisation, but form ordered structures containing two or more distinct molecules. We work in this area of co-crystallisation, seeing how computational methods can be used to understand when molecules want to crystallise together, and how this influences the materials propoerties.

Seeking rules governing mixed molecular crystallization

Norbert M Villeneuve, Joshua Dickman, Thierry Maris, Graeme M Day, James D Wuest

Crystal Growth & Design, 23, 273-288 (2023).

Crystal structure determination of an elusive methanol solvate–hydrate of catechin using crystal structure prediction and NMR crystallography

Marta K. Dudek, Piotr Paluch, Justyna Śniechowska, Karol P. Nartowski, Graeme M. Day and Marek J. Potrzebowski

CrystEngComm, 22, 4969-4981 (2020)

CrystEngComm HOT article!

Undestanding the formation of apremilast cocrystals

Marta K. Dudek, Ewelina Wielgus, Piotr Paluch, Justyna Sniechowska, Maciej Kostrzewa, Graeme M. Day, Grzegorz D. Bujacz and Marek J. Potrzebowski

Acta Crystallographica B, accepted for publication (2019)

Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals

Luc M. LeBlanc, Stephen G. Dale, Christopher R. Taylor, Axel D. Becke, Graeme M. Day and Erin R. Johnson

Angewandte Chemie International Edition, 57, p.14906-14910 (2018)

Pasteur's tartaramide/malamide quasiracemates: new entries and departures from near inversion symmetry

Emily N. Pinter, Lee S. Cantrell, Graeme M. Day, Kraig A. Wheeler

CrystEngComm, 20, p.4213-4220 (2018)

Evaluating the energetic driving force for co-crystal formation

Christopher R. Taylor and Graeme M. Day

Crystal Growth & Design, 18, 892-904 (2018)

Reticular Synthesis of Porous Molecular 1-Dimensional Nanotubes and 3-Dimensional Networks

A. G. Slater, M. A. Little, A. Pulido, S. Y. Chong, D. Holden, L. Chen, C. Morgan, X. Wu, G. Cheng, R. Clowes, M. E. Briggs, T. Hasell, K. E. Jelfs, G. M. Day and A. I. Cooper

Nature Chemistry, 9, 17-25 (2017)

Co-crystallisation of cytosine with 1,10-phenanthroline: computational screening and experimental realisation

Kreshnik Hoxha, David H. Case, G. M. Day and Timothy J. Prior

CrystEngComm, 17, 7130-7141 (2015)

The curious case of (caffeine).(benzoic acid): How heteronuclear seeding allowed the formation of an elusive cocrystal

D.-K. Bucar, G. M. Day, I. Halasz, G. G. Z. Zhang, J. R. G. Sander, D. G. Reid, L. R. G. MacGillivray, M. J. Duer and W. Jones

Chemical Science, 4, 4417-4425 (2013)

Selected as a HOT article and highlighted in Chemistry World.

Cocrystallisation by freeze-drying: preparation of novel multicomponent crystal forms

M. D. Eddleston, B. Patel, G. M. Day and W. Jones

Crystal Growth & Design, 13, 4599-4606 (2013)

Isostructural organic binary-host frameworks with tuneable and diversely decorated inclusion cavities

J. Garcera, T. Friscic, K. E. Hejczyk, L. Fabian, S. M. Clarke, G. M. Day, E. Molins, W. Jones

CrystEngComm, 14, 7898-7906 (2012)

Modification of luminescent properties of a coumarin derivative by formation of multi-component crystals

D. Yan, A. Delori, G. Lloyd, B. Patel, T. Friscic, G. M. Day, D.-K. Bucar, W. Jones, J. Lu, M. Wei, D. G. Evans, X. Duan

CrystEngComm, 14, 5121-5123 (2012)

A Cocrystal Strategy to Tune the Luminescent Properties of Stilbene-type Organic Solid-State Materials

D. Yan, A. Delori, G. O. Lloyd, T. Friscic, G. M. Day, W. Jones, J. Lu, M. Wei, D. G. Evans and X. Duan

Angewandte Chemie international edition, 50, 12483-12486 (2011)

Modular and Predictable Assembly of Porous Organic Molecular Crystals

J. T. A. Jones, T. Hasell, X. Wu, J. Bacsa, K. E. Jelfs, M. Schmidtmann, S. Y. Chong, D. J. Adams, A. Trewin, F. Schiffman, F. Cora, B. Slater, A. Steiner, G. M. Day and A. I. Cooper

Nature, 474, 367-371 (2011)