Blog CSD

We are pleased to announce the November 2022 data update of the Cambridge Structural Database (CSD) is now available. This update brings 8,256 new experimentally determined structures (8,638 new entries).

What is a CSD refcode? What is a CSD deposition number? What’s the difference between a CIF and a GCD file? Here we present a quick glossary of key terms to help your work with the Cambridge Structural Database, or CSD.

This collection of over 1.2 million small-molecule organic and metal-organic crystal structures, curated for use in cheminformatics and computational chemistry work, is the result of the global scientific community’s contributions since 1965. The data are used by scientists around the world, in commercial and academic research.
 

We are pleased to announce the September 2022 data update of the Cambridge Structural Database (CSD) is now available! This data update brings you 15,538 new organic and metal-organic experimentally determined structures (16,731 new entries) and increases the total size of the CSD to nearly 1.2 million structures (and over 1.2 million entries).

The Cambridge Structural Database, CSD, is at the heart of our plan to advance structural science. Our software and services use the database to provide insights and drive decisions based on high-quality, trusted data.

Here we'll update you on what's changing with the CSD as we undergo the database evolution project.

We are pleased to announce the June 2022 data update of the Cambridge Structural Database (CSD) is now available. This second update of the year brings 15,450 new experimentally determined structures (15,998 new entries) which brings the total number of entries in the CSD to almost 1.2 million.

In this Q&A-style blog with Dr Sharmarke Mohamed (Assistant Professor of Chemistry, Khalifa University), learn about a set of guiding principles to aid the crystallization of molecular ionic co-crystals and what such a toolkit might mean for drug discovery.

Here we highlight a paper by authors at University of Limerick who used CCDC’s Molecular Complementarity component in Mercury to predict co-crystalization—finding a 24% reduction in the benchtop experiments required to identify the same co-crystals. This is part of our series highlighting examples of​​ the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

Cyclo-P_n ligands are carbon-free analogues to aromatic organic ligands. They have lone electron pairs, which are reactive towards Lewis acidic transition metals to give various coordination. According to a recent review article co-authored by researchers at the University of Regensburg, these are a few reasons cyclo-P_n ligand complexes are so important to the field of organometallic chemistry. In this Q&A blog, we talk to two of the co-authors on that paper, Dr Peresypkina and Dr Virovets, about the team’s work, trends they found, and potential applications for the compounds.

Here we highlight a paper by authors at the Key Laboratory of Pesticide and Chemical Biology at the Central China Normal University who used GOLD to rationalize structural modifications of novel HPPD inhibitors for herbicides. This is part of our series highlighting examples of​​ the Cambridge Crystallographic Data Centre (CCDC) tools in action by scientists around the world.

Organometallic chemistry is a broad research area and searching for relevant structures in a database like the Cambridge Structural Database (CSD) can be a challenge. Here we show tips for searching for common types of organometallic complexes in the CSD.