Information card for entry 4504940

Structure parameters

• Formula: C13 H18 N4 O6
• Calculated formula: C13 H18 N4 O6
• SMILES: O=C1N(C(=O)N(c2ncn(c12)C)C)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: 8.3212 ± 0.0008 Å
• b: 8.6667 ± 0.0008 Å
• c: 11.3636 ± 0.0012 Å
• α: 68.955 ± 0.004°
• β: 78.559 ± 0.004°
• γ: 74.236 ± 0.004°
• Cell volume: 731.43 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No