The crystal structure, supramolecular interplay and theoretical studies of helical dipyrrolophenanthroline

The crystal structure of the hexamethyldipyrrolo [1, 2-a:2, 1–k][1,10] phenanthroline 7, 8, 9, 12, 13, 14-hexacarboxylate (helical) compound has been determined by single X-ray diffraction analysis, confirming the chiral and helical nature previously established by 1H and 13C NMR studies6. The compound crystallizes in the triclinic space group 1P with the following unit-cell parameters: a = 7.7457 (7) ?, b = 11.7194 (7) ?, c = 15.5427 (9) ?, ?= 103.315 (5)°, B= 90.583 (6)°, ? = 101.659 (6)°, Z = 2 and V = 1342.25 (16) ?3. The final R value is 0.0541 for 7821 measured reflections. In addition quantum mechanical calculation has been preferment for confirmation of some experimental data.