The CCDC Celebrates the 800,000th Entry in the Cambridge Structural Database

Essential resource for scientists worldwide hits another record

20 October 2015, Cambridge, UK and Piscataway, NJ, USA.

The Cambridge Crystallographic Data Centre (CCDC) announces that the Cambridge Structural Database (CSD) has passed the milestone of 800,000 expert-curated experimental crystal structures with the addition of a novel metal-organic paddle-wheel structure from researchers in Spain.

The CSD is the world’s only comprehensive and up-to-date knowledge base of crystal structure data. It is an essential resource used every day by scientists worldwide for drug discovery, materials science, formulations studies, and structural chemistry research and education.

The CSD's 800,000th entry is a metal organic copper structure (CSD refcode: TUWMOP), published by Khaled Hassanein, Oscar Castillo, Carlos J. Gómez-García, Félix Zamora and Pilar Amo-Ochoa in Crystal Growth and Design. Knowledge of this structure, coupled with the wealth of structures in the CSD, will inform the design of new materials, and will be used to predict new crystal structures and validate X-ray data.

Pilar Amo-Ochoa, from the Autonoma University of Madrid (UAM), Spain, said, “We are delighted that our structure, tetrakis(μ-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetato)-bis(dimethyl sulfoxide)-di-copper(ii) dimethyl sulfoxide solvate, is the 800,000th entry in the database. We use the CSD in order to know the number of structures containing paddle-wheel type copper(ii) units with ligands of biological interest. Being able to have access to and share the very latest novel metal organic structures with the world is fundamental to our understanding of these frameworks and complexes.

The remarkable growth of the CSD is testament to the ongoing commitment of the crystallographic community to share their results to benefit scientists everywhere,” commented Colin Groom, Executive Director of the CCDC. “Fifty years on from the first crystal structure collection we are reaping the benefit of this unique data resource by learning more and more about the wonderful interplay between molecular conformation and molecular interactions.

Robin Rogers, Editor, Crystal Growth & Design added, “I have always been a big fan of the power of the CSD and what it brings to the scientific community, and indeed was very pleased when my own structure was celebrated in 1999 as the 200,000th structure in the CSD. One of my primary goals in founding Crystal Growth & Design with the ACS has been to forge strong collaborations with the CCDC. I am delighted that one of our papers contains the CSD's 800,000th entry and I will continue to work for seamless cooperation between our authors, reviewers, and readers and the invaluable services provided by the CCDC.

The Manager of the Cambridge Structural Database, Suzanna Ward commented, “It is exciting that the 800,000th entry has been shared through the CSD so soon after we hit ¾ million entries. This demonstrates both the sheer number of crystal structures published annually in scientific articles as well as the growth in otherwise unpublished structures being shared through the CSD as Private Communications.

The CSD’s 800,000th structure can easily be viewed online at 
Ref: Khaled Hassanein, Oscar Castillo, Carlos J. Gómez-García, Félix Zamora, Pilar Amo-Ochoa, Crystal Growth and Design, 2015, DOI: 10.1021/acs.cgd.5b01110

About the 800,000th CSD entry

This particular structure is a di-copper paddle wheel with four bridging uracil-1-methylcaboxylato ligands and two dimethyl sulfoxide molecules occupying the apical positions. These dimeric entities are able to involve the entire uracil residue in base pairing interactions to provide supramolecular sheets. Di-copper paddles have been used since ancient times as pigments and fungicides and are today used in organic syntheses as catalysts or oxidizing agents. A simpler copper paddle wheel structure, namely copper acetate monohydrate, was critical in the development of modern theories for antiferromagnetic coupling. Uracil is one of the four nucleobases in the nucleic acid of RNA and it was originally discovered by Alberto Ascoli in 1900.

About The Cambridge Crystallographic Data Centre

The Cambridge Crystallographic Data Centre is dedicated to the advancement of chemistry and crystallography for the public benefit. It supports structural chemistry worldwide through collaborative research studies and by developing the Cambridge Structural Database (CSD), the world’s only comprehensive, up-to-date, and fully-curated knowledge base of small molecule crystal structures.

The CSD was established 50 years ago as one of the world’s first numerical databases and now comprises over 800,000 entries. The CCDC enhances its value to research scientists by providing state-of-the-art structural analysis software and expert research services for receptor modelling, ligand design, docking, lead optimization, formulation studies and materials research. All entries in the CSD are available online and the entire database and associated software services are delivered to around 1,400 research sites worldwide, including academic institutions in 80 countries and all of the world’s top pharmaceutical and chemical companies.

Originating in the Department of Chemistry at the University of Cambridge, the CCDC is now a UK Research Council Independent Research Organisation and a University of Cambridge Partner Institute, constituted as a registered charity. It has operations in Cambridge and New Jersey. With 50 years of scientific expertise, the CCDC has demonstrated its strong track record in basic research through more than 750 peer-reviewed publications.

CCDC: Paul Davie, General Manager, Cambridge Crystallographic Data Centre Inc.