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Ambidentate ligands
are distinguished by using the {!I}
annotation format.
For example, the thiocyanate
(rhodanide) anion has the resonance forms
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which can be encoded as ligands by indicating the donating
atom respectively:
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[S-]{!I}C#N
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S=C=[N-]{!I}
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linkage via sulfur atom
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linkage via nitrogen atom
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The left notation encodes a thiocyanate ligand that interacts,
for example with a metal atom M, via the S atom, whereas
the right notation indicates interaction via the N atom.
The complex compound
K2Hg(SCN)4
is known to have the Hg-S bonding mode. This complex salt is
encoded in CurlySMILES as
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[K+].[K+].[Hg+2]{+Lc=[S-]{!I}C#N{4}}
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K2Hg(SCN)4
, bonding mode: M-S-C≡N
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The complex compound
K2Co(SCN)4
is known to have the Co-N bonding mode. This complex salt is
encoded in CurlySMILES as
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[K+].[K+].[Co+2]{+Lc=[S-]C#N{!I}{4}}
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K2Co(SCN)4
, bonding mode: M-N=C=S
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