Information card for entry 2007943

Structure parameters

• Common name: theobromine
• Chemical name: 3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
• Formula: C7 H8 N4 O2
• Calculated formula: C7 H8 N4 O2
• Title of publication: Methylxanthines. II. Anhydrous Theobromine
• Authors of publication: Ford, Kimberly A.; Ebisuzaki, Yukiko; Boyle, Paul D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1980 - 1983
• a: 9.299 ± 0.0014 Å
• b: 18.698 ± 0.001 Å
• c: 9.0381 ± 0.0016 Å
• α: 90°
• β: 91.75 ± 0.03°
• γ: 90°
• Cell volume: 1570.7 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.074
• Goodness-of-fit parameter for significantly intense reflections: 1.58
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No