Information card for entry 4504938

Structure parameters

• Formula: C12 H14 N4 O6
• Calculated formula: C12 H14 N4 O6
• SMILES: c12n(C)cnc1N(C(=O)N(C2=O)C)C.OC(=O)/C=C\C(=O)O
• Title of publication: Pharmaceutical Cocrystallization: Engineering a Remedy for Caffeine Hydration
• Authors of publication: Trask, Andrew V.; Motherwell, W. D. Samuel; Jones, William
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 1013
• a: 6.8565 ± 0.0002 Å
• b: 12.5051 ± 0.0004 Å
• c: 15.8362 ± 0.0005 Å
• α: 90°
• β: 93.61 ± 0.001°
• γ: 90°
• Cell volume: 1355.12 ± 0.07 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No