International audienceNew one-dimensional (1D) hybrid nanosystems are elaborated withmetalated or metal free phthalocyanine molecules encapsulated into the hollow core ofsingle-walled carbon nanotubes. The X-ray diffraction experiments coupled to simulationallow evidencing the 1D structural organization of the molecules inside the nanotubes. Theangle between the molecule ring and the nanotube axis is close to 32° as determined fromour density functional theory calculations. Confined molecules display Raman spectrahardly altered with respect to the bulk phase, suggesting a rather weak interaction with thetubes. For comparison, noncovalent functionalization at the outer surface of the tube is also investigated. The vibrationalproperties of the molecules functionalized at the outer surface of tubes display important modifications. A significant curvature ofthe phthalocyanine is induced by the interaction with the tube walls, leading to change of the central atom position within themolecular ring, in good agreement with our first-principles calculations