Session 11

ED & QCr

• Andrew Stewart
• Session 11

Andrew Stewart

Quantum crystallography and NMR crystallography

• Paul Hodgkinson
• Session 11 | NMR

A weakness of current NMR crystallography for organic solids is the relatively poor positioning of H by independent atom modelling in XRD refinement. In order to obtain reasonable agreement with NMR data

Data Quality

• Simon Coles
• Session 11 | Data Quality

Crystallography has established a de-facto, well-understood, level of quality in its data over many decades. This is largely based on a long history of standardised instrumentation

Defining Tools for Complex Small Molecules to Enable Assessment of Quality and Appropriate Reuse of Data

• Aaron Horner
• Session 11 | Methods

An important, but often difficult to evaluate, aspect of small molecule crystallographic structure analysis is an understanding of how a refinement has been performed. One of the tools tha can be used is to evaluate the likelihood of a given bond in a structure, and from this calculate the total likelihood of the structure