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note
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O⋯H and N⋯H contact distances are defined as less than the sum of the van der Waals radii O 1.52, N 1.55, and H 1.20 Angstroms; C-N bond type defined as "any". A list of the refcodes obtained from the CSD search is provided as Supporting Information.
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note
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O-H bond distances for the carboxylic acid that bonds to the caffeine in each cocrystal structure are as follows, in angstroms: A - 0.97(2); B - 1.04(3); D - 1.06(2); E - 0.99(2); F - 0.92(3).
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