Information card for entry 1505186

Structure parameters

• Common name: 3
• Chemical name: caffeine-citric acid 1/1
• Formula: C14 H18 N4 O9
• Calculated formula: C14 H18 N4 O9
• SMILES: OC(CC(=O)O)(CC(=O)O)C(=O)O.O=C1N(C(=O)N(c2ncn(C)c12)C)C
• Title of publication: Screening for Pharmaceutical Cocrystal Hydrates via Neat and Liquid-Assisted Grinding
• Authors of publication: Karki, Shyam; Friščić, Tomislav; Jones, William; Motherwell, W. D. Samuel
• Journal of publication: Molecular Pharmaceutics
• Year of publication: 2007
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 347
• a: 7.3874 ± 0.0001 Å
• b: 8.3967 ± 0.0002 Å
• c: 13.5053 ± 0.0003 Å
• α: 91.333 ± 0.001°
• β: 99.04 ± 0.001°
• γ: 99.588 ± 0.001°
• Cell volume: 814.72 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No