• Launching CSD-System Summer 2015: Visualisation & Connectivity Enhancements

    ​We’re delighted to launch a major update to CSD-System which will revolutionise both the communication of structural science as well as the way that innovative research and analysis are performed using CSD data.

    Scientific communication can be tricky and particularly so when the science being communicated features 3D concepts such as molecular geometries and intermolecular interactions. Recent user feedback about how we can help your scientific communication has resulted in significant enhancements to Mercury, our crystal structure visualisation program.

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  • 50 Years Later...

    ​When Olga Kennard began collecting crystal structures in 1965, she believed that the collective use of experimental data would lead to the discovery of new knowledge which transcends the results of individual experiments. I hope she will be proud of how the collection she began is playing such a pivotal role in chemistry research world-wide in the 21st century. I am certainly looking forward to hearing her talk at our CSD50 symposium this week.


    Crystallography is a unique discipline in that crystallographers share their research results as a matter of course. Since the inception of the CSD in 1965, the CCDC has fully played its role in sharing this data and we are able to make the entire collection of over 780,000 entries available to all scientists across the world.  As well as helping you ensure your research results are made accessible to everyone, we’ve developed analysis software that enables experimental data to be turned into insights that really help scientists make informed decisions. Today, the CSD is used in virtually every chemistry laboratory - both academic and industrial – for primary research, drug discovery and development, materials science and more.

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  • “So Long, Long Bond?”

    After more than 40 years, the long C-C bond in 5-cyano-1,3-didehydroadamantane (CTCDEC) has been re-determined.  The long bond between the bridgehead carbon atoms in the cyclopropane ring was originally reported in the paper by C.S.Gibbons and J.Trotter.[1] At 1.643(4) Å in length, it has been used as an example of a long C-C bond and is highlighted here by the yellow spheres. 

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  • Supersized Aromatic Me

    ​I recently came across a report about the largest known aromatic molecule, to date,1 and it got me thinking about similar entries in the CSD. I know from editing structures into the database that a significant proportion of new entries contain an aromatic system. The structures also seem to be getting bigger and bigger but I had never really connected these two features in any detail. First of all, I was delighted to learn that the supersized structures from the report were already in the CSD.  Our new automated systems could deal with them without a problem and one of my colleagues had already cast their expert eye over them. In the report Dongho Kim and co-workers synthesised a [50]dodecaphyrin (KUHHIG, see below), the full name of which is in our curated entry but would have taken up half this blog so I decided not to include it! If you are wondering how to make your own supersized aromatic then the structure was synthesised to contain Hückel aromaticity by oxidising a non-aromatic [52]dodecaphyrin with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ). Dongho Kim and co-workers appear to be record breakers in the world of these structures; the largest known aromatic prior to this was a [46]decaphyrin palladium(II) complex (DONZEN), also synthesised by the same research groups.2

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  • A valentine-related review of the Cambridge Structural Database

    This week’s blog has a valentine’s theme. Some of you may ask what the Cambridge Structural Database (CSD) has to do with romance…well the link is tenuous, but love and romance are all about chemistry!! Of course, this creates the perfect excuse to explore Valentines related crystal structures in the CSD.

    Some say love is blind, but in fact, the biochemistry of attraction is quite complex and the subject of a lot of research. Two important compounds that play a role are Serotonin and Oxytocin. The former improves our mood and makes us feel good, certainly a good foundation for relationships. While the freebase is not in the CSD, there is a salt listed, Refcode HTRCRS, that is interesting. Bonding and trust building between mammals involves Oxytocin (DUPFAV), which has the nickname ‘the love hormone’. It also has other physiological functions, the most well-known in that it initiates labor during pregnancy.

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  • 2014 - The CCDC’s Truly International Year of Crystallography

    ​“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.

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  • Crystal Structure Prediction - New Methods for an Old Challenge

    ​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.

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  • A look at some festive structures

    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!
     

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  • New enhanced web interface for viewing and downloading crystal structures

    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.

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  • 750,000 structures and counting…

    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.

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