Information card for entry 2100202

Structure parameters

• Common name: caffeine
• Chemical name: 1,3,7-Trimethylpurine-2,6-dione
• Formula: C8 H10 N4 O2
• Calculated formula: C24 H30 N12 O6
• Title of publication: <i>Ab initio</i> structure determination of the high-temperature phase of anhydrous caffeine by X-ray powder diffraction
• Authors of publication: Derollez, Patrick; Correia, Natália T.; Danède, Florence; Capet, Frédéric; Affouard, Frédéric; Lefebvre, Jacques; Descamps, Marc
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: 329 - 334
• a: 14.9372 ± 0.0005 Å
• b: 14.9372 ± 0.0005 Å
• c: 6.898 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1332.88 ± 0.07 ų
• Cell temperature: 278 K
• Number of distinct elements: 4
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No