ausblenden:
Schlagwörter:
caffeine; organic crystals; real-space methods; structure elucidation; X-ray diffraction
Zusammenfassung:
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) Å and a β angle of 99.027(2)°.