Journal of the American Chemical Society 2016, 138(40), 13314-13325 [doi:10.1021/jacs.6b07501]
Hydrogen bonding with fluoride is a key interaction encountered when analyzing the mode of action of 5′-​fluoro-​5′-​deoxyadenosine synthase, the only known enzyme capable of catalyzing the formation of a C-​F bond from F–​. Further understanding of the effect … Read the rest
Acta. Cryst. (2016) B72 661-683 (Feature Article) [ doi:10.1107/S2052520616012890 ]
Direct determination of the Flack parameter as part of the structure refinement procedure usually gives different, though similar, values to post-refinement methods. The source of this discrepancy has been probed by analysing a range of data sets taken from the recent literature. Most significantly, … Read the rest
Acta. Cryst. (2016) B72(4), 439-459 [ doi:10.1107/S2052520616007447 ] A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese, J. G. Brandenburg, P. J. Bygrave, R. Bylsma, J. E. Campbell, R. Car, D. H. Case, R. Chadha, J. C. Cole, K. Cosburn, H. M. Cuppen, F. Curtis, G. M. Day, … Read the rest
Acta. Cryst. (2016) C72, 261-267 [ 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 … Read the rest
Chemical Science 2015, 6, 5293-5302
[doi:10.1039/c5sc01812a]
The nucleophilic reactivity of fluoride ion is altered in the presence of hydrogen-bond donors, including alcohols. Relatively little is known about the coordination involved; to rectify this, the X-ray structures of fourteen novel fluoride–alcohol complexes with tetrabutylammonium as the counterion have been determined. The coordination number … Read the rest
Chemistry Central Journal 2015, 9:30 [Â 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
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
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
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
J. Sync. Rad (2013). 20, 200–204. [ doi:10.1107/S0909049512044007 ]
Overlapping absorption edges will occur when an element is present in multiple oxidation states within a material. DetOx is a program for partitioning overlapping X-ray absorption spectra into contributions from individual atomic species and computing the dependence of the anomalous scattering factors on X-ray energy. … Read the rest
