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

Abstract

The geometry of the title compound has been established by single-crystal X-ray analysis. Crystals are triclinic, space group P, 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. CN 1.14, B–H 1.14 Å; C–B–N 107.0° B–B–B–B dihedral angle 59.6°