期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 13, 期 10, 页码 2908-2911出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200600973
关键词
caffeine; organic crystals; real-space methods; structure elucidation; X-ray diffraction
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 crystallises 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) angstrom and a beta angle of 99.027(2)degrees.
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