The Cambridge Structural Database Data Update 3 – 2019

We are delighted to announce the third 2019 data update of the Cambridge Structural Database (CSD). With 14,673 new entries, this update brings the total size of the CSD to 1,023,815 entries and 1,006,180 unique structures. This takes the release past one million structures for the first time and you can read more about CSD one million here.

CSD Refcode XOPCAJ the millionth structure added to the CSD

CSD Refcode XOPCAJ (DOI 10.5517/ccdc.csd.cc20vdhs) the millionth structure added to the CSD

 

This update consists of 49% organic entries and 51% metal-organic entries and over 1,300 CSD Communications.  This brings the number of CSD Communications in the CSD to over 30,000 and they now form a significant part of the database. These structures are given a citable DOI, are linked from third party repositories and indexes such as the Clarivate Data Citation Index and of course get a thorough review by our expert Scientific Editorial Team during curation into the CSD.
The update also features some historic structures manually typed up as part of an initiative this summer to help increase the amount of previously non-electronic data shared through the database. This includes two thesis structures determined by our very own Jürgen Harter. You can find out more about getting hard copy data into the CSD here

Structures containing a diverse set of elements feature in this update and for this release we wanted to highlight plutonium.  In August 1942, the first visible quantity of a plutonium compound was isolated by American chemists Burris Cunningham and Luis Werner.1 Since then over 150 plutonium containing structures have been added to the CSD and this update contains 9 more, one of which is shown below.  This structure was published in Inorganic Chemistry in April 2019 by Louise S. Natrajan, Christelle Tamain and co-workers.  Plutonium is widely used in the production of nuclear energy so increasing fundamental understanding of plutonium chemistry is imperative to progressing this field. 

Pu containing compound published Inorganic Chemistry in 2019

Pu containing compound published Inorganic Chemistry in 2019 (CSD Entry: JOHZEOhttps://dx.doi.org/10.5517/ccdc.csd.cc21mhx3)

 

We have once again also updated our subset of Metal-Organic Framework (MOF) structures.  The subset now contains an extra 1,620 entries, taking the current total to 96,335. One of the structures added was the recently published framework EHU-30 by Garikoitz Beobide, Oscar Castillo and co-workers in Chemical Communications; the first polymorph of the UiO-66 structure, shown below.

Visualisation of EHU-30, a new polymorph of the well-known UiO-66 framework

Visualisation of EHU-30, a new polymorph of the well-known UiO-66 framework (CSD refcode POGMEG, https://dx.doi.org/10.5517/ccdc.csd.cc21l1c2)

 

Instructions for installing the updates can be found below. Let us know if you have any feedback or questions about the latest software and data update.  As always, we are available via e-mail at support@ccdc.cam.ac.uk or through our CCDC social media channels (FacebookLinkedIn and Twitter).

Alongside this data update, we are pleased to announce the latest software update of 2019.  We’ve been working closely with users of CSD-Discovery software and are pleased to be able to now offer seamless, flexible searching between CSD and PDB data. For both CSD-Discovery and CSD-Materials users we have also enabled automation of molecule interaction map generation as seen in SuperStar and Full Interaction Maps.  Read more about the latest software update here.

 

1 https://doi.org/10.2172%2F7110621

  

The Cambridge Structural Database Data Update 2 – 2019

Announcing the 2019 data update 2 of the Cambridge Structural Database (CSD)!  The CSD is the world's repository of experimentally determined organic and metal-organic crystal structures. The database is continually updated with new structures and with improvements to existing entries, to keep you fully informed of the latest research.  This data update brings you 14,702 new entries and 14,140 new unique structure determinations.

This update means you may now get over one million entries returned to you in your ConQuest searches. However, it doesn’t mean it is quite time to celebrate one million structures (unique crystallographic data collections, not including republications).   You can see how close the CSD is getting to this significant milestone on the counter on our homepage and check out our CSD Statistics page showing the CSD in numbers.  Here you can find lots of interesting stats; including Top Journals, Top Authors and see that the number of unique structure determinations in the CSD has just passed 992,000).  We’re fast approaching the one millionth structure, so get ready to celebrate, it might be your structure that’s the millionth! Find out more here.

csd refcode QOCCUJ

CSD refcode QOCCUJ (https://dx.doi.org/10.5517/ccdc.csd.cc21tqvg)

CSD refcode QOCCUJ (https://dx.doi.org/10.5517/ccdc.csd.cc21tqvg) is an entry in the 2019 data update 2.  This structure was published by our Top Author of the Year (so far), A.L.Rheingold, as a CSD Communication.  You can find out more about the CSD Communications archive here.

Instructions for installing the updates can be found below. Let us know if you have any feedback or questions about the latest software and data update.  Don’t forget our next release will include the one millionth structure!  As always, we are available via e-mail at support@ccdc.cam.ac.uk or through our CCDC social media channels (FacebookLinkedIn and Twitter).

 

The Cambridge Structural Database Data Update 1 - 2019

We are delighted to announce the release of the 2019 data update 1 of the Cambridge Structural Database (CSD).  The total size of the CSD now contains over 977,000 unique structure determinations and over 994,000 entries with 20,808 new entries added in this data update.

The breadth of the CSD, as it gets closer to the 1 millionth structure, can be seen by these two structures from the 2019 update 1.  Guo et al. have reported a dysprosium metallocene structure (CSD refcode LIRWUH, https://dx.doi.org/10.5517/ccdc.csd.cc207qjj), one of 4,150 dysprosium structures in the CSD. This single molecule magnet shows a magnetic hysteresis above liquid nitrogen temperature, a previous limitation for the application of these materials.  

Dysprosium metallocene single molecule magnet (CSD refcode LIRWUH, https://dx.doi.org/10.5517/ccdc.csd.cc207qjj)

This pharmaceutical co-crystal (CSD refcode YIPMIW, https://dx.doi.org/10.5517/ccdc.csd.cc20pzg5) is of the antibiotic drug dapsone with polyethylene glycol.  Chappa et al. have investigated if these unusual organic polymer conformers could aid fine-tuning physicochemical properties. 

 

Drug co-crystal with an organic polymer (CSD refcode YIPMIW, https://dx.doi.org/10.5517/ccdc.csd.cc20pzg5)

Once again alongside this data update we are releasing an update of the associated software and updating our subsets. Find out more in our latest blog - Greater structural insight and clearer visualisation for metal-organic structures

The Cambridge Structural Database Data Update - November 2018

Announcing the first 2019 Cambridge Structural Database (CSD) data update! This data update means the CSD now contains 957,868 unique structures and 973,630 entries (CSD version 5.40) – an increase of more than 57,000 entries from last year. We are currently on course to reach a million structures by summer 2019 and you can now monitor progress and see the latest number of structures on our homepage! Used by scientists worldwide, the CSD provides the complete crystal structure database for chemists working with organic and metal-organic compounds.

The 2019 CSD release also contains more targeted enhancements to existing entries. Over 80,000 entries have been been updated to give additional information and ensure more consistent search results. Enhancements this year include:

  • Comprehensive review and enhancement of another 14,000 historical entries
  • Addition of a further 15,000 metal oxidation states, meaning the CSD now contains oxidation state information for almost 300,000 entries
  • Article DOI links added to over 8,000 more entries

CSD refcode OFATAT

CSD refcode OFATAT (https://dx.doi.org/10.5517/ccdc.csd.cc1pjn2y) is a new entry in this latest release.

CSD refcode OFATAT is one of many fascinating new entries in this release. This structure is the amazing “most complex molecular knot to date” which has one continuous 324-membered molecular ring with nine alternating crossings!

This data update also comes with our 2019 software update, you can find out more about this in our latest blog post – "2019 CSD Release: A New Beginning"

Let us know if you have any feedback or questions about the latest software and data update.  As always, we are available via e-mail at support@ccdc.cam.ac.uk or through our CCDC social media channels (FacebookLinkedIn and Twitter).

 

 


Installing the updates

The CSD software suites have a built-in auto-update mechanism that makes updating the data and software easy and will also notify you if an update is available. More information is available via our Support section

If you would prefer to download and install an update manually or you are unable to run the auto-update mechanism through your computer, then all of our updates are also made available via the 'Data & Software Updates' section of our Downloads page and you can install them manually.  If you are having problems installing the updates please see our FAQ for more details and other options.