![]() (a) InChI=1/Cr.4O/q;;;2*-1 | ![]() (b) InChI=1/Cr.4O/q-2;;;; | ![]() (c) InChI=1/Cr.4O/q+2;4*-1 |
Thursday, August 13, 2009
What is a correct InChI for chromate?
During the IUPAC International Chemical Identifier (InChI) Subcommittee meeting in Glasgow last month, we touched upon the issue of normalisation of metal complexes. I did not realise before that even simple entity such as chromate(2−), drawn in different ways (a)—(c), will give different InChIs. (And different standard InChIs as well; and InChIKeys too.) This is, I am told, because the current InChI algorithm involves “disconnection” of metals before “normalisation”, while it really should do normalisation first. Bother.
Labels:
graphical representation,
IUPAC
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![[Cr(O)2(O-)2]](http://1.bp.blogspot.com/_vBTAS8Q6YJM/SoRABUxdtvI/AAAAAAAAAHg/xygFHjD12tk/s320/%5BCr%28O%292%28O-%292%5D.png)
![[Cr(O)4]2-](http://1.bp.blogspot.com/_vBTAS8Q6YJM/SoQ_Dfi5kBI/AAAAAAAAAHY/EbIBizgMtzU/s320/%5BCr%28O%294%5D2-.png)
![[Cr(2+)(O-)4]](http://1.bp.blogspot.com/_vBTAS8Q6YJM/SoRlBMK-MFI/AAAAAAAAAHo/7fNPWusYVXk/s320/%5BCr%282%2B%29%28O-%294%5D.png)


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