Information card for entry 4504937

Structure parameters

• Formula: C19 H24 N8 O8
• Calculated formula: C19 H24 N8 O8
• SMILES: CN1C(=O)N(c2c(C1=O)n(C)cn2)C.C(=O)(O)CC(=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: 30.3992 ± 0.0012 Å
• b: 31.2845 ± 0.0016 Å
• c: 4.6739 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4445 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No