• WebCSD v2 developing even further

    We are excited to announce a range of new features that have been introduced to WebCSD v2 – unit cell search, similarity search and query highlighting.

    Continue reading…
  • WebCSD v2 - Structure search is now even more accessible

    We are very pleased to announce the launch of new searching functionality within our CSD web interface for CSD licenced users.

    Continue reading…
  • Phase identification made easier with the CSD and HighScore

    Analysis of powder samples in both research and industrial contexts frequently involves studying complex multi-phase mixtures. The phase identification of these kinds of samples has now been made easier by a seamless integration of the world’s repository for small molecule organic and metal-organic crystal structures (the CSD).

    Continue reading…
  • Simple 3D Printing from a Crystal Structure

    For those of you that have never tried to design and produce a 3D printed model of a chemical structure, start now! It’s surprisingly addictive, a lot of fun, and genuinely quite useful if you are looking for ideas to expand or improve your science communication whether that is in a public outreach setting, in education or in research. If you have already started 3D printing chemical structures, then I’m probably preaching to the converted, but the rest of this post may still give you some new ideas.

    Continue reading…
  • 2017 CSD Release: Better than Ever

    The 2017 CSD Release is now available for download from the CCDC website – if you haven’t already installed it, then hopefully this post will persuade you to do so right away! There is a whole range of improvements this year, both within the database itself and the software, but the overarching focus has been on improving the usability of the system based on feedback from you – our user community.

    Continue reading…
  • The Winning #CSD3DPrint Model!

    If you’ve been following the CCDC on Twitter this year, you probably already know that we’ve been running our second annual #CSD3DPrint Twitter competition this summer and this contest officially ended on Thursday September the 22nd.

    Continue reading…
  • Erice International Crystallography School 2016

    The CCDC is very pleased to have been able to once again support the International School of Crystallography based in Erice, Sicily. This annual school draws together crystallographic experts from around the world, as well as a large collection of international graduate and post-graduate students, to learn about specific areas of crystallography. The 2016 edition of the school was entitled “High-pressure crystallography: status artis and emerging opportunities”. It was co-directed by Francesca Fabbiani (University of Göttingen), John Parise (Stony Brook University) and Malcolm Guthrie (European Spallation Source, Lund). It brought together an excellent selection of the leading scientists in the field alongside exciting emerging researchers to provide the attendees with a superb overview of the field. Focal areas were pharmaceuticals, geology, methodology, and first principles of high pressure crystallography.

    Continue reading…
  • 3D Printing: Easy as 1, 2, 3!

    You may have noticed from our Facebook page that one of the great talking points at our booths at the recent ACA and ACS conferences was just how useful 3D printing has become. It has certainly created a stir in the CSD user community. Creating an experimentally accurate 3D printed molecule of any part of your crystal structure is now easy with the latest version of CSD-System (Mercury).  To illustrate just how straightforward 3D printing from Mercury is – I recently used the following steps to produce a model of one of my own structures. Here’s how…

    Continue reading…
  • 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.

    Continue reading…
  • 2015 CSDS Release: Interacting with the Future

    ​The 2015 release of the CSD System is now available for download from the CCDC website and I thought that this would be a good opportunity to highlight the latest scientific enhancements within the system. This year’s CSDS release focusses heavily on the analysis and assessment of intermolecular interactions with the introduction of the new Full Interaction Mapping tool within the Solid Form module of Mercury.

    This new Full Interaction Mapping tool is a very intuitive and visual option within Mercury for the investigation and assessment of intermolecular interactions. The generated maps provide 3D visualisation of the geometric interaction preferences of a wide range of functional groups around the molecule or molecules of interest. The default settings enable the assessment of how and where hydrogen bond donors, hydrogen bond acceptors and hydrophobic groups are likely to interact with your molecule(s). You can then alter the settings to extend this capability to include other interaction types such as halogens or water.

    The Full Interaction Mapping functionality (Wood, Olsson et al., CrystEngComm, 2013) sits on top of our existing CSD interaction knowledge base technology – IsoStar – but provides access to this interaction preference information within the context of the crystal structure and alongside all of Mercury’s existing structure visualisation and exploration functionality. This feature makes it easy to assess the intermolecular packing of a known crystal structure and to investigate the interaction preferences of a crystal plane or simulated particle.

    Continue reading…