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Crystallography: Cambridge Structural Database

Information resources for crystallography research [shortcut: ucsd.libguides.com/crystallography]

Cambridge Structural Database (CSD), from the Cambridge Crystallographic Data Centre (CCDC) is the world's largest repository, for small-molecule organic and metal-organic crystal structures, with more than 1 million curated entries from x-ray and neutron diffraction analyses. Along with data about the crystal structure, each entry includes chemical/physical property data and associated journal article references.

UC San Diego faculty, staff and students can access CSD two ways: 

Cambridge Structural Database System (CSDS)

The full suite of CCDC databases that you download to run on your computer. Includes Conquest for searching CSD, and Mercury for visualization and 3D printing (other databases listed to the right).  The "power user" version.

To access, you'll need to download and install the software, which you can access here along with the site and registration codes (VPN required if off campus).

You can also download the files directly from CCDC, using your email address and the UCSD site code and license key, which can be found at the download and install link

WebCSD

Online access to the Cambridge Structural Database, if you just want to search substances and view the associated crystallographic, chemical, or bibliographic information for each. 

WebCSD is free to all users.

However, if you want to use the structure, unit cell, or molecular formula search options, those are part of our licensed access. You either need to run VPN (you'll see licensed to UCSD in the upper right) or create an account and then connect our license to your profile.

  1. Go to Sign In, then register to create a CCDC account.
  2. From your profile, go to Activate WebCSD (under Licenses in left column).
  3. Enter the UCSD site code and license key, and you will need to have VPN running to access this page.  

CSDS Programs

CSDS includes the following programs, with detailed user guides and (in some cases) tutorials available for each. After the initial software download, there will be period updates to the data and software you'll need to download. Mercury and Hermes are set to check for updates automatically. 

  • ConQuest - 3D searching of the more than one million crystal structures in the Cambridge Structural Database
  • Mercury - structural visualization and statistical analysis of crystal data (and now, 3D printing)
  • IsoStar - intermolecular interactions
  • PreQuest - building in-house databases
  • Mogul - library of molecular geometry
  • DASH - structure solution from powder diffraction data
  • Super Star - knowledge-based pharmacophore prediction
  • Relibase+ - storage and analysis of macromolecular structural data
  • GOLD Suite - protein-ligand docking package; includes GOLD, Hermes (visualization), and GoldMine (post-processing of docking results)
  • CSD Python API (forum, documentation)