Information card for entry 4504310

Structure parameters

• Formula: C8 H10 N4 O2
• Calculated formula: C8 H10 N4 O2
• Title of publication: The Structure of Two Anhydrous Polymorphs of Caffeine from Single-Crystal Diffraction and Ultrahigh-Field Solid-State13C NMR Spectroscopy
• Authors of publication: Enright, Gary D.; Terskikh, Victor V.; Brouwer, Darren H.; Ripmeester, John A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 1406
• a: 42.521 ± 0.009 Å
• b: 14.948 ± 0.003 Å
• c: 6.7923 ± 0.0014 Å
• α: 90°
• β: 97.825 ± 0.004°
• γ: 90°
• Cell volume: 4277 ± 1.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1355
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No