The crystal structure of anhydrous beta-caffeine as determined from X-ray powder-diffraction data |
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| Authors: | Lehmann Christian W Stowasser Frank |
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| Institution: | Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany. lehmann@mpi-muelheim.mpg.de |
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| Abstract: | The crystal structure of the low-temperature form of anhydrous caffeine has been determined by using X-ray powder-diffraction data with a combined simulated-annealing/Rietveld method. Anhydrous caffeine crystallizes with five crystallographically independent molecules in a monoclinic C-centred unit cell with dimensions of a=43.0390(17), b=15.0676(6) and c=6.95314(14) A and a beta angle of 99.027(2) degrees. |
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| Keywords: | caffeine organic crystals real‐space methods structure elucidation X‐ray diffraction |
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