Structure of (Cyano(dicyanomethyl)keteniminato)carbonyl-(tetracyanoethylene) bis (triphenylphosphine) iridium, Ir(C6N4H)(CO)((CN)2 C=C(CN)2)(P(C6H5)3)2.1/2C6H6

J. S. Ricci, James A Ibers

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46 Scopus citations


A single-crystal X-ray study confirms that the reaction of IrH(CO)2(PPh3)2 (Ph = phenyl) with 2 mol of tetracyanoethylene (TCNE) yields (cyano(dicyanomethyl)keteniminato)carbonyl(tetracyanoethylene)bis(triphenylphosphine)iridium, Ir(C6N4H)(CO)(TCNE)(PPh3)2. The cyano(dicyanomethyl)keteniminato moiety is formed formally by hydrogen migration from the Ir to a TCNE molecule and subsequent attachment of the resulting group to the Ir through an Ir-N bond. The geometry about iridium is trigonal bipyramidal with the two phosphorus atoms and the olefinic 7r-bonded TCNE in the equatorial plane while the carbonyl and keteniminato groups occupy axial positions. The average Ir-P and coplanar Ir-C distances are 2.392 (7) and 2.166 (15) A, respectively. The Ir-N distance is 2.204 (8) Å and the Ir-N-C angle is 161.9 (7)°. The compound crystallizes in space group P21/c of the monoclinic system with four molecules of the iridium complex and two molecules of benzene in a cell of dimensions a = 13.012 (7), b = 16.099 (9), c = 21.740 (12) Å, β = 94.33 (2)°. The observed and calculated densities are 1.54 (1) and 1.52 g cm-3, respectively. The structure has been refined by least-squares techniques to a final R factor on F of 4.1 % based on 3853 observations above background.

Original languageEnglish (US)
Pages (from-to)2391-2397
Number of pages7
JournalJournal of the American Chemical Society
Issue number10
StatePublished - May 1 1971

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry


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