X-ray crystal structure characterization of cyclo(hexacyanoborane), (BH2CN)6

The geometry of the title compound has been established by single-crystal X-ray analysis. Crystals are triclinic, space group P1, with a = 10.01(1), b = 8.78(1) c = 4.90(1) Å, α = 110.2(1), β = 93.9(1), γ = 70.5(1)°, Z = 1. The structure was solved by direct methods and refined by full-matrix least-squares calculations to R 0.055 over 631 statistically significant reflections from diffractometer measurements. The centrosymmetric chair-like macro-cyclic ring is disordered through being distributed over two orientations. Mean dimensions are: B-C (or N) 1.56. C≡N 1.14, B-H 1.14 Å; C-B-N 107.0° B-B-B-B dihedral angle 59.6°.

Duke Scholars

Author Andrew T. McPhail Chemistry