Chem. Cryst., Oxford

CrystalsThe Chemical Crystallography Group and X-ray Crystallography Facility are located in the Chemistry Research Laboratory, Mansfield Road, Oxford. X-ray crystallography was established in Oxford in 1929 and has been part of the Department of Chemistry since 1946.

In addition to world-class X-ray diffraction facilities, Chem. Cryst. has an active research group and is home to the CRYSTALS software project.  We also have a number of projects available for undergraduate Part II chemists in the coming year.

Mar 072016
Absolute structure determination using CRYSTALS (R.I. Cooper, D.J. Watkin and H.D. Flack)

Acta. Cryst. (2016) C72 [ doi:10.1107/S2053229616003570 ]

A study of post-refinement absolute structure determination using previously published data was carried out using the CRYSTALS software package. We show that absolute structure determination may be carried out optimally using the analyses available in CRYSTALS, and that it is not necessary to have the separate procedures … Read the rest

May 302015
Crystal structures of increasingly large molecules: meeting the challenges with CRYSTALS software (P. Parois, R.I. Cooper & A.L. Thompson)

Chemistry Central Journal 2015, 9:30 [ doi:10.1186/s13065-015-0105-4 ]

The size and complexity of molecules being studied by single crystal diffraction is growing year by year, resulting in an increase in the difficulties encountered during structure determination. From the crystallisation itself and sample handling, to structure solution and refinement, specific problems due to larger molecules … Read the rest

Apr 032015
RSC Poster Prize for Sophie at BCA 2015

Congratulations to Sophie Gearing who won an RSC CrystEngComm poster prize at the British Crystallographic Association Meeting in York for her poster “Does it Crystallise?” which presented studies of the crystallinity in a set of molecular materials.

Her research tests predictions made in recent research by Jerome Wicker by using combinatorial synthesis to access a … Read the rest

Mar 202015
Dr. Sutton

Congratulations to Karim Sutton for passing his D.Phil examination on Friday on his thesis “Determining Structure and Atomic Properties of Materials using Resonant X-ray Diffraction“.… Read the rest

Feb 032015
Annotated article on RSC Learn Chemistry site

Annotated articles are based on research from a range of Royal Society of Chemistry journals that has been re-written into a standard, accessible format.

An annotated article on predicting and controlling the crystallinity of molecular materials by Jerome Wicker and Richard Cooper aims to help readers to understand the research the journal article is based … Read the rest

Nov 042014
Will it crystallise? Predicting crystallinity of molecular materials (J.G.P. Wicker and R.I. Cooper)

CrystEngComm (2015) 17, 1927-1934 [ doi:10.1039/C4CE01912A ]

Machine learning algorithms can be used to create models which separate molecular materials which will form good-quality crystals from those that will not, and predict how synthetic modifications will change the crystallinity.

Chemistry World Article: Will It Crystallise

Publisher’s copy


Read the rest

Oct 302014
Toward the Understanding of Modulation in Molecular Materials: Barluenga's Reagent and its Analogues (Y. Kim, E.J. Mckinley, K.E. Christensen, N.H. Rees, and A.L. Thompson)

Crystal Growth & Design (2014). 14 (12), 6294–6301. [ doi:10.1021/cg500983s ]

Investigations into the phase transition of Barluenga’s reagent revealed a transient incommensurately modulated phase. To understand the origin of the modulated phase and the chemistry that can affect it, analogues of Barluenga’s reagent were synthesized and studied. In this context, the halogen and anion … Read the rest

Oct 142014

UNESCO and the International Union of Crystallography will join Somerville this October to host a symposium marking the 50th anniversary of the award of Professor Dorothy Hodgkin’s Nobel Prize for Chemistry.

The Symposium will take place in Oxford on Wednesday 29th October and will feature a number of distinguished … Read the rest