Information card for entry 4504936

Structure parameters

• Formula: C18 H22 N8 O8
• Calculated formula: C18 H22 N8 O8
• SMILES: c12c(N(C(=O)N(C1=O)C)C)ncn2C.C(=O)(O)C(=O)O.c12c(N(C(=O)N(C1=O)C)C)ncn2C
• 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: 4.4143 ± 0.0001 Å
• b: 14.7701 ± 0.0005 Å
• c: 15.9119 ± 0.0006 Å
• α: 90°
• β: 96.485 ± 0.001°
• γ: 90°
• Cell volume: 1030.81 ± 0.06 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: 0.0587
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No