​​The Cambridge Crystallographic Data Centre (CCDC).
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How can I download data for a particular compound?

Solution

​If you have a license for the Cambridge Structural Database Core (CSD Core) then you may use our search functionality provided in ConQuest or WebCSD to locate the data you require. Our search functionality allows you to search the CSD by a number of different methods including sub-structure searches, compound name and publication details.

Data may also be downloaded freely from the CCDC without a license to the CSD if you know the publication that the structure was published in. Before using this free service a literature search on your compound is recommended. Once you have found the relevant publication then you may use our free Access Structures service and enter the deposition numbers, the DOI of the publication, the DOI of the CSD entry or the CSD refcode.

Alternatively the CCDC can perform custom searches of the CSD for you and provide you with the results. If this is something you are interested in then please email your requirements to admin@ccdc.cam.ac.uk for further details and costs.