Crystal Structure of Caffeine
| Id | 2100202 |
| Common name | caffeine |
| Chemical name | 1,3,7-Trimethylpurine-2,6-dione |
| a (Å) | 14.9372(5) |
| b (Å) | 14.9372(5) |
| c (Å) | 6.8980(2) |
| α (°) | 90.00000 |
| β (°) | 90.00000 |
| γ (°) | 120.00000 |
| V (Å3) | 1332.88(7) |
| Space group | R 3 c :H |
Publication: Acta Crystallographica Section B (2005) 61, 3 329-334