Crystal structure of caffeinium triiodide – caffeine (1/1), C16H21I3N8O4

• Main Authors: Merkelbach Johannes, Majewski Martha A., Reiss Guido J.
• Format: Article
• Language: English
• Published: De Gruyter 2018-08-01
• Series: Zeitschrift für Kristallographie - New Crystal Structures
• Subjects: 1832314
• Online Access: https://doi.org/10.1515/ncrs-2018-0125
• ISSN: 1433-7266; 2197-4578

C16H21I3N8O4, monoclinic, P21/n (no. 14), a = 14.7257(7) Å, b = 10.5712(5) Å, c = 16.7501(8) Å, β = 114.408(2)°, V = 2374.4(2) Å3, Z = 4, Rgt(F) = 0.0254, wRref(F2) = 0.0760, T = 290(2) K.