The Cambridge Structural Database: a quarter of a million crystal structures and rising

TLDR

The Cambridge Structural Database now holds over a quarter‑million small‑molecule crystal structures, with nearly 80 % of new entries deposited electronically in CIF format by 51 major journals. The paper summarizes the CSD’s information content and the methods used for data acquisition, processing, and validation, highlighting the chemical information added by editors. The CCDC maintains both a CIF archive of over 73,000 entries dating from 1996 and a distributed binary CSD archive, and the paper discusses their availability and presents a statistical survey of the database. A statistical survey indicates that the CSD will reach at least 500,000 crystal structures by 2010.

Abstract

The Cambridge Structural Database (CSD) now contains data for more than a quarter of a million small-molecule crystal structures. The information content of the CSD, together with methods for data acquisition, processing and validation, are summarized, with particular emphasis on the chemical information added by CSD editors. Nearly 80% of new structural data arrives electronically, mostly in CIF format, and the CCDC acts as the official crystal structure data depository for 51 major journals. The CCDC now maintains both a CIF archive (more than 73,000 CIFs dating from 1996), as well as the distributed binary CSD archive; the availability of data in both archives is discussed. A statistical survey of the CSD is also presented and projections concerning future accession rates indicate that the CSD will contain at least 500,000 crystal structures by the year 2010.