Solid-State Structure of Xanthine Determined by a Combination of 3D Electron Diffraction, Powder X-ray Diffraction and DFT-D Calculations
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The data comprise of four experimental data sets and two DFT-optimized crystal structures.Powder X-ray diffraction pattern ("Xanthine D8.asc", measured using a Bruker D8 diffractometer) on a commercial sample of xanthine.Powder X-ray diffraction patterns ("Xanthine I11.asc", measured on beamline I11 at Diamond LS) on a commercial sample of xanthine.Powder X-ray diffraction pattern ("Xanthine Ethanol.asc", measured using an Agilent SuperNova Dual Atlas single-crystal X-ray diffractometer) on a sample of xanthine recrystallized from ethanol.Electron diffraction data ("Xanthine ED.hkl" measured on an ELDICO ED-1 electron diffractometer) on a commercial sample of xanthine.DFT-optimized crystal structures of xanthine in tautomeric form A ("Xanthine Tautomer A.cif") and tautomeric form B ("Xanthine Tautomer B.cif").
