Crystal structure of meglumine diatrizoate, (C₇H₁₈NO₅)(C₁₁H₈I₃N₂O₄)

The crystal structure of meglumine diatrizoate has been solved and refined using synchrotron X-ray powder diffraction data optimized density functional theory techniques. Meglumine crystallizes in space group P2 1 (#4) with a = 10.74697(4), b 6.49364(2), c 18.52774(7) Å, β 90.2263(3), V 1292.985(5) Å 3 , Z 2. Two different structures, which yielded essentially identical refinement residuals positions the non-H atoms, were obtained. differences H atom hydrogen bonding. One was 123.0 kJ/mol/cell lower energy than other adopted for final description. consists alternating double layers cations anions along -axis. bonds link into three-dimensional framework. Each atoms on ammonium nitrogen cation acts as donor strong N–H⋯O bond. these is to hydroxyl another cation, carboxylate anion. amide anion forms intermolecular bond, one carbonyl group. pattern submitted ICDD inclusion Powder Diffraction File™ (PDF®).