Crystal Structure of Dipotassium cis-Hexacyanobutenediide and the Electronic Structure of the Anion

E. Maverick, E. Goldish, J. Bernstein, K. N. Trueblood, S. Swaminathan, R. Hoffmann

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

Dipotassium cis-hexacyanobutenediide, K2((CN)2CC(CN)C(CN)C(CN)2), crystallizes in the space group C2/c with a = 20.08, b = 7.42, c = 17.36 Å and β = 117.8°. There are eight formula units in the unit cell. Data were collected on a three-circle manual diffractometer with Cu Ka radiation. The structure was solved by Patterson and heavy-atom Fourier methods and was refined by full-matrix least squares, based on 1767 unique observed reflections, to a final conventional R index of 0.072. The anions lie approximately parallel to the a, c plane and stack along b, which is the needle axis. Each potassium ion is surrounded by seven terminal nitrogen atoms from six different anions and is enclosed between the planes of anions. Observed bond lengths are in agreement with the predictions of molecular orbital theory, and the bond angles and average values of the torsion angles agree with those expected from extended molecular orbital calculations. The relatively small deviation of the anion from the C2 symmetry that is predicted by the calculations can be attributed to interactions with neighboring potassium ions.

Original languageEnglish
Pages (from-to)3364-3370
Number of pages7
JournalJournal of the American Chemical Society
Volume94
Issue number10
DOIs
StatePublished - 1 May 1972
Externally publishedYes

ASJC Scopus subject areas

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

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