Crystal and molecular structure of a hexaazamacrocycle

The crystal and molecular structure of the hexaazamacrocycle C₂₄H₁₄N₆ has been determined from X-ray diffractometer data. The crystals are monoclinic, space groupP2₁/c witha = 4.416(1),b = 9.972(4),c = 18.955(12) Å, = 95.48(4) °, andZ = 2. The structure was derived from 536 reflections using direct and Fourier methods and was refined by least squares toR = 0.038. The polar molecules form stacks along thea axis with an inclination of 68 ° and an interplanar distance of 3.32 Å. The size of the central hole of the molecule is defined by the diagonal distances N(2) N(2) = 3.681(10) and N(3) N(3) = 3.771(9) Å of theo-phenanthroline nitrogens. This is too small to accommodate Pd²⁺ or Pt²⁺ in the hole.