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A hydrogen-bonded framework toolkit for molecular structure determination

MRSEC investigators reported that a versatile toolkit of guanidinium organosulfonate (GS) hydrogen-bonded host frameworks can form inclusion compounds with complex “stubborn” molecules that cannot be crystallized or form suitable single crystals for X-ray diffraction analysis by themselves, enabling determination of their molecular structure.

Straightforward single-step crystallization, enabling rapid stoichiometric inclusion of a wide range of target molecules with full occupancy, affording well-refined structures. Moreover, anomalous scattering by the framework sulfur atoms enables reliable assignment of absolute configuration of stereogenic centers.

A new utility for hydrogen-bonded frameworks, using materials science to address a critical need of synthetic chemistry in academic and industrial laboratories, circumventing many of the limitations of the so-called crystalline sponge method.