Information card for entry 4504939

Structure parameters

• Formula: C13 H18 N4 O6
• Calculated formula: C13 H18 N4 O6
• SMILES: O=C1c2n(C)cnc2N(C(=O)N1C)C.OC(=O)CCCC(=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: 13.0129 ± 0.0005 Å
• b: 6.6017 ± 0.0002 Å
• c: 17.1427 ± 0.0008 Å
• α: 90°
• β: 97.836 ± 0.001°
• γ: 90°
• Cell volume: 1458.93 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1061
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.2271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No