The crystal structures of two hydrates of the title compound
(gadodiamide I and III) have been determined by single-crystal
X-ray diffraction. Gadodiamide I crystallises in the non-centrosymmetric orthorhombic space group P212121, with two
complexes in the asymmetric unit and 10 molecules of water.
Gadodiamide III crystals are centrosymmetric and monoclinic,
belonging to the space group P21/n, with one independent
complex in the unit cell and seven molecules of water. The
molecular structures are found to be very similar with respect
to metal coordination as well as ligand geometry. Hydrogen-bond interactions appear to be of decisive importance in the
evolution of the different hydrates.