Cardiff University
Browse

Solid-State Structure of Xanthine Determined by a Combination of 3D Electron Diffraction, Powder X-ray Diffraction and DFT-D Calculations

dataset
posted on 2025-01-23, 12:27 authored by Colan HughesColan Hughes, Benson M. Kariuki, Abrar AlmetahrAbrar Almetahr, Jessica Saint-Mart, Phillip Andrew Willams, Laura Samperisi, Kenneth D. M. Harris

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").

Funding

Structure Determination by Powder X-Ray Diffraction (2016-01-01 - 2020-12-31); Harris, Kenneth. Funder: Cardiff University

History

Data file formats

.asc: PXRD data. .hkl: List of reflections for 3D-ED data. .cif: Crystal structures.

Specialist software required to view data files

Various free software for PXRD data. Mercury (CCDC) for viewing crystal structures.

Usage metrics

    School of Chemistry

    Licence

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC