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Common molecules sample 50677 - Reciprocal Net Log in
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Empirical formula: C8H12N4O3
a: 14.800 Å
b: 16.700 Å
c: 3.970 Å
α (alpha): 90.00 °
β (beta): 97.00 °
γ (gamma): 90.00 °
Volume: 973.91 Å3
Space group: P21/a
Calculated density: 1.447 g/cm3
Z: 4
Formula weight: 212.208 g/mole
R(F): 14.6000
Common name: Caffeine
Citation of a publication: Reference: Acta Crystallogr. 11 (1958) p453 Authors: D.J. Sutor
IUPAC name: 1,3,7-Trimethyl-purine-2,6-dione monohydrate
Copyright notice: Crystallographic information obtained from CIF file from Cambridge Structural Database. CSD Refcode: CAFINE
Lab name: Common molecules
Sample provider: Obtained courtesy of the Cambridge Structural Database
Status: Complete, visible to public
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