Information card for entry 4504311

Structure parameters

• Formula: C15 H10 N5 O2
• Calculated formula: C16.32 H20.4 N8.16 O4.08
• 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: 14.831 ± 0.003 Å
• b: 14.831 ± 0.003 Å
• c: 6.7648 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1288.6 ± 0.5 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 1 K
• Number of distinct elements: 4
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No