6 Results Found
  • Guiding Crystal Habit Modification using Full Interaction Maps

    An application example illustrating how the Full Interaction Maps functionality in Mercury can be used to investigate preferred interaction patterns in differing crystal growth directions and thus enable strategies for control of crystal morphology.

    Last Modified: 12/11/2014 PDF

  • Understanding Polymorph Stability using Full Interaction Maps

    An application example illustrating how to use the Full Interaction Maps functionality in Mercury to gain a better understanding of relative stabilities of different crystal forms by assessing how satisfied the preferred intermolecular interactions are in the lattice.

    Last Modified: 12/11/2014 PDF

  • Designing a New Multi-Component API Form Based on a Known Structure

    This use case addresses the topic of how to design new multi-component, crystalline forms of an API purely based on the knowledge of one or more existing forms. The production of new multi-component forms will allow the physico-chemical properties of the solid to be modified (e.g. solubility, crystal habit and stability) without changing the biological efficacy of the API compound. If an isostructural series of API forms can be generated in this way, then tuning of physical properties may even be feasible.

    Last Modified: 14/02/2012 PDF

  • Polymorphism risk assessment

    ​Assessing the likelihood of polymorphism through hydrogen bond capabilities.

    Last Modified: 14/02/2012 PDF

  • Analysing and filtering crystal structure prediction results

    ​This case study demonstrates how to filter the results of crystal structure prediction calculations and assess whether any results match experimentally determined solid forms.

    Last Modified: 14/02/2012 PDF

  • Validation of Experimental Crystal Structures (2)


    This use case illustrates how to check and validate a potentially dubious structure refinement.