Blog - The Cambridge Crystallographic Data Centre (CCDC)

2014 - The CCDC’s Truly International Year of Crystallography

Colin Groom – Wed, 31 Dec 2014 14:00:00 GMT

“Isn’t every year international for crystallography?”

That’s a question I was asked, in a somewhat tongue-in-cheek manner, by an American structural chemist (who shall remain nameless) towards the end of 2013, as we discussed events planned for the forthcoming UNESCO International Year of Crystallography (IYCr). She had a point, though, as the year was set to show.

It is certainly the case that the user communities of the Cambridge Structural Database are spread around the world. We have users in 71 countries, so that’s by no means an idle claim, but the year started with the IYCr fanfare and the aim to spread the word about the value of crystallography. The opening ceremony, in Paris in January, was a grand affair, bringing together scientists, politicians and diplomats from around the world. Juliette Pradon presented from the stage details of our work in the Democratic Republic of Congo. The IYCR roadshow then rolled on throughout 2014, energizing specialists and sparking wider interest through radio interviews, documentaries, feature articles, workshops – for specialists and the public - and many international meetings. I was lucky enough to attend the next IYCr congress in Pakistan, in April, where the CCDC’s Ghazala Sadiq presented on the advances we are making in understanding polymorphism and at the IUCr Congress in Montreal in August, where CCDC members gave several presentations and workshops.

Crystal Structure Prediction - New Methods for an Old Challenge

Anthony Reilly – Mon, 29 Dec 2014 14:00:00 GMT

The prospect of understanding and designing the solid forms of organic molecules completely in silico is a tantalising one. For over 25 years, crystallographers and computational chemists have faced the challenge of trying to predict organic crystal structures.

While crystal-structure prediction (CSP) has a long way to go before it can be used routinely and reliably, it is already beginning to play an important role in understanding the organic solid-form landscape, as seen in some recent industrial examples from GSK (doi: 10.1021/cg400090r), Eli Lilly (doi: 10.1021/cg301826s) and Pfizer (doi: 10.1021/op300274s), among others.

A look at some festive structures

Clare Tovee – Tue, 23 Dec 2014 16:20:00 GMT

Happy Holidays!!

This time of year, an abundance of special seasonal and holiday images surround us. Naturally, we at the Cambridge Crystallographic Data Centre want to contribute and we went on the search for festive structures within the Cambridge Structural Database (CSD) to liven up your day!

New enhanced web interface for viewing and downloading crystal structures

Suzanna Ward – Mon, 15 Dec 2014 15:26:00 GMT

We are pleased to announce the launch of our new public web interface for viewing and retrieving structures from the Cambridge Structural Database (CSD). This interface provides a rich user experience for viewing over 750,000 CSD entries found through our Get Structures service or linked to from within journal articles and external web sites and databases.

The service offers interactive 3D visualisation of structures with chemical interpretations generated by our expert editors, displayed using the splendid JSmol visualiser. This 3D visualisation allows easy identification and interactive exploration of structures. The interface also provides easy download of the deposited data in CIF format and of course allows all deposited structure factor data to be retrieved.

750,000 structures and counting…

Suzanna Ward – Fri, 12 Dec 2014 19:45:00 GMT

Back in 2012, when the number of structures in the Cambridge Structural Database (CSD) reached 600,000, Seth Wiggin, a Senior Scientific Editor at the CCDC suggested in his blog that we should put the champagne on ice for the 750,000 structure in 2015. Well, I am pleased to say that thanks to the hard working crystallographic community, the CSD has reached this milestone earlier than predicted, with this week’s update taking the CSD to 752,200 entries. You can read about entry number 750,000 here.

Blog December 2014

2014 - The CCDC’s Truly International Year of Crystallography

Crystal Structure Prediction - New Methods for an Old Challenge

A look at some festive structures

New enhanced web interface for viewing and downloading crystal structures

750,000 structures and counting…

Search Blogs

Topics

Archive