This is a detective story. If you know the answer, please don’t reveal it (though I’d be pleased that you announce that you know it). (Anyone remember when Psycho came out? Hitchcock made the audience promise not to tell).
Many years ago I used to synthesize compounds. Not very well, and not very safely. That’s another story. My main interest was structural chemistry – specifically small molecule crystallography (proteins were rare then). I did this reaction (I am not telling you what went in, but it was in the area of coordination chemistry with organic ligands). One particular reaction didn’t give what I expected but instead a very few, rather pretty, rather small (< 0.5 mm) dark orange crystals appeared. Too few for a chemical analysis (you had to burn them then) – no mass spec – not enough for an NMR or even an IR. But crystalline. So I thought I would find out by XRay crystallography.
So I put it on the XRay camera and measured the cell dimensions. It had a molecular mass of about 250. I was excited. A rather unusual spacegroup (I shall withhold this from you, readers, like a good author). And then suddenly I realised what it was.
I expect that by now all experienced chemical crystallographers will know what the material was. It is probably the most inadvertently studied molecule in the world. I have seen several re-determinations of this crystal structure. In crystallographic repositories like the one we are building in the SPECTRa project. And now, when it is common to mount-and-shoot (since a crystal structure can be determined in an hour or two) I suspect it happens once a week somewhere in the world.
So by know you either know what I am talking about or, I suspect, are completely bemused. If you are in the latter category I might release some more clues later. But I’d like to be confirmed in my suspicion that crystallographers will know the answer.
-
Recent Posts
-
Recent Comments
- pm286 on ContentMine at IFLA2017: The future of Libraries and Scholarly Communications
- Hiperterminal on ContentMine at IFLA2017: The future of Libraries and Scholarly Communications
- Next steps for Text & Data Mining | Unlocking Research on Text and Data Mining: Overview
- Publishers prioritize “self-plagiarism” detection over allowing new discoveries | Alex Holcombe's blog on Text and Data Mining: Overview
- Kytriya on Let’s get rid of CC-NC and CC-ND NOW! It really matters
-
Archives
- June 2018
- April 2018
- September 2017
- August 2017
- July 2017
- November 2016
- July 2016
- May 2016
- April 2016
- December 2015
- November 2015
- September 2015
- May 2015
- April 2015
- January 2015
- December 2014
- November 2014
- September 2014
- August 2014
- July 2014
- June 2014
- May 2014
- April 2014
- March 2014
- February 2014
- January 2014
- December 2013
- November 2013
- October 2013
- September 2013
- August 2013
- July 2013
- May 2013
- April 2013
- March 2013
- February 2013
- January 2013
- December 2012
- November 2012
- October 2012
- September 2012
- August 2012
- July 2012
- June 2012
- May 2012
- April 2012
- March 2012
- February 2012
- January 2012
- December 2011
- November 2011
- October 2011
- September 2011
- August 2011
- July 2011
- May 2011
- April 2011
- March 2011
- February 2011
- January 2011
- December 2010
- November 2010
- October 2010
- September 2010
- August 2010
- July 2010
- June 2010
- May 2010
- April 2010
- August 2009
- July 2009
- June 2009
- May 2009
- April 2009
- March 2009
- August 2008
- July 2008
- June 2008
- May 2008
- April 2008
- March 2008
- February 2008
- January 2008
- December 2007
- November 2007
- October 2007
- September 2007
- August 2007
- July 2007
- June 2007
- May 2007
- April 2007
- December 2006
- November 2006
- October 2006
- September 2006
-
Categories
- "virtual communities"
- ahm2007
- berlin5
- blueobelisk
- chemistry
- crystaleye
- cyberscience
- data
- etd2007
- fun
- general
- idcc3
- jisc-theorem
- mkm2007
- nmr
- open issues
- open notebook science
- oscar
- programming for scientists
- publishing
- puzzles
- repositories
- scifoo
- semanticWeb
- theses
- Uncategorized
- www2007
- XML
- xtech2007
-
Meta
Peter – the crystals were mine, and dark red, tho indeed you deduced the structure with remarkable ease, and very little computation. Since this was the first structure I was ever involved with, it was very impressive – tho it’s as well some of them are harder!
J
(1) MASSIVE PUBLIC GROVEL ON MY PART…
Of course it was Judith that made the crystals….
Memory plays tricks – though the story is still effectively correct and we are waiting for suggestions…
I think there was a case of mysterious yellow crystals in the Sanders group a few years back, too. About 250 is pretty close to the molecular weight I’m thinking of, and I know exactly why they weren’t having a lot of joy NMRing the thing…
(3) Well done Peter! Even though we haven’t talked about this I know you have got it! I know of at least one other case within the chemistry Dept here.
(5) BTW Peter and I are not playing Mornington Crescent. This is a real molecule and a real story.
Pingback: Unilever Centre for Molecular Informatics, Cambridge - Jim Downing » Blog Archive » The Game is Afoot
(6) Jim – this is brilliant (see Jim’s blog). This is real 21st century thinking.
I didn’t say you couldn’t work it out. But if you are not a chemist you are unlikely to have that “aha” moment.
Jim guessed molecular iodine. I made the mistake of telling him verbally that wasn’t right. I should have simply smiled enigmatically. But the procedure is exactly what the web is about and what the whole of classical chemical informatics could never address.
So I allowed Jim to post because he isn’t a chemist and couldn’t know that iodine wasn’t right (it is always shiny gray/black with a purple vapour. No chemist would fail to recognise molecular iodine.
But the approach is briiliant.
P.
Pingback: Unilever Centre for Molecular Informatics, Cambridge - Peter Corbett » Blog Archive » Mystery Molecules