Engineer new materials

CSD-Materials helps you explore exciting new materials through analysing intra-and intermolecular interactions within the lattice, helping you to understand your material’s behaviours and refine its properties.

If you would like to become a user of CSD-Enterprise, simply follow this link.

Who can benefit from using CSD-Materials?

  • Solid form scientists looking to optimise the solid form properties of a potential new product

  • Crystallisation scientists who want to engineer new compositions

  • Crystallographers who need to determine a structure from powder diffraction data

  • Educators wanting to demonstrate the importance of structural chemistry in materials science for their students

CSD-Materials Applications

  • Explore with Mercury
    • Discover preferred intra- and intermolecular interactions and engineer changes to satisfy these requirements using Full Interaction Maps
    • Interpret crystal packing and compare with CSD data using powerful packing feature, similarity and motif searches, and hydrogen bond propensity analysis
    • Understand the effects of hydration on your lattice with the new hydrate analyser
    • Explore the structures of potential co-crystals using the new molecular complementarity tool
    • Explore solid state molecular geometry using the new CSD-driven Conformer Generator – unique because all results are validated by all the latest experimental data from the CSD
    • Communicate your results with new high impact graphics and 3D printing support, highlighting lattice void spaces and channels
  • Determine structures with DASH
    • Solve your powder crystal structure using CSD data
  • Connect with the CSD Python API (Application Programming Interface)
    • Create, or download from our portal, CSD-driven analyses and workflows. Publish them to your own menu in Mercury

What’s new for CSD-Materials in 2018?

  • We have now improved DASH, our application for structure solution from PXRD data, to solve crystal structures faster and more consistently. New, more effective simulated annealing parameters have been introduced to DASH resulting from a focused research study in collaboration with the University of Reading.
  • Additional enhancements made to the CSD-Materials components include
    • Streamlining of the Hydrogen-Bond Propensity (HBP) wizard for improved usability
    • New bromine & iodine probes added to Full Interaction Maps to analyse halogen-bonding interactions

Brochure

Brochure

Datasheet

Datasheet

Newsletter

Newsletter

Components

Components

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