In my talk to COST I demonstrated CrystalEye – Nick Day’s collection of > 100,000 crystal structures. I like giving live demos – at least it keeps me on my toes – and so I loaded the CrystalEye Home page. (You can follow this on your browser if you have Java and SVG). I then asked the audience for a bond type they were interested in and Hans-Peter Luethi (who is the project owner and with whom we are starting collaboration) said “Boron – Carbon”. So click on “Bond Lengths | “B” and you will find all the bonds that boron has been found to make and you find a section:
- B-Br
“protocol” means Joe Townsend’s protocol for identifying high quality structures from the metadata and content. “B-C” “after protocol” will load a histogram that looks like this:
You’ll notice that there is a wide spread – 1.5 -> 1.8 Angstrom and that the distribution is at least bimodal. I’d welcome comments as to whether this is real. You can click on any bar and it will list all the entries contributing. So we click on the rightmost bin (1.805) and get (apologies for the large size but it’s worth seeing):
Nick’s software has chosen the first structure and has also highlighted the bond in question. Nearly everything is clickable – you can browse to the abstract on the publisher’s page and even read the paper if you pay 25 USD. (The abstract doesn’t even mention the crystal structure, let alone that this is a record-breaking B-C bond…). The 2D structure (which includes an icosahedron) is difficult for any automatic layout and CDK has done a reasonable job.