title: The crystal structure of anhydrous beta-caffeine as determined from X-ray powder-diffraction data.
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.
authors.affiliation: Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany. lehmann@mpi-muelheim.mpg.de
authors.forename: Christian W
authors.initials: CW
authors.lastname: Lehmann
authors.forename: Frank
authors.initials: F
authors.lastname: Stowasser
mesh_terms: D002110:Caffeine / Q000737:chemistry*; D002244:Carbon / Q000737:chemistry; D003080:Cold Temperature; D008958:Models, Molecular; D033362:Powder Diffraction; D014961:X-Ray Diffraction
chemical_list: D002110:Caffeine; D002244:Carbon