The crystal structure of anhydrous beta-caffeine as determined from X-ray powder-diffraction data

Christian W Lehmann; Frank Stowasser

doi:10.1002/chem.200600973

The crystal structure of anhydrous beta-caffeine as determined from X-ray powder-diffraction data

Chemistry. 2007;13(10):2908-11. doi: 10.1002/chem.200600973.

Authors

Christian W Lehmann¹, Frank Stowasser

Affiliation

¹ Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany. lehmann@mpi-muelheim.mpg.de

PMID: 17200930
DOI: 10.1002/chem.200600973

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.

MeSH terms

Caffeine / chemistry*
Carbon / chemistry
Cold Temperature
Models, Molecular
Powder Diffraction*
X-Ray Diffraction*

Substances

Caffeine
Carbon