Information card for entry 5000108

Structure parameters

• Common name: caffeine monohydrate
• Chemical name: 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrate
• Formula: C8 H12 N4 O3
• Calculated formula: C8 H10 N4 O3
• SMILES: C1(=O)N(C(=O)c2c(N1C)ncn2C)C.O
• Title of publication: The structures of the pyrimidines and purines. VII. The crystal structure of caffeine
• Authors of publication: Sutor, D. J.
• Journal of publication: Acta Crystallographica
• Year of publication: 1958
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 453 - 458
• a: 14.8 ± 0.1 Å
• b: 16.7 ± 0.1 Å
• c: 3.97 ± 0.03 Å
• α: 90°
• β: 97 ± 5°
• γ: 90°
• Cell volume: 973.91 ų
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No