Information card for entry 1505185

Structure parameters

• Common name: 2
• Chemical name: theophylline-citric acid-water 1/1/1
• Formula: C13 H18 N4 O10
• Calculated formula: C13 H18 N4 O10
• SMILES: O=C1N(C(=O)c2[nH]cnc2N1C)C.OC(=O)CC(O)(CC(=O)O)C(=O)O.O
• 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: 17.9217 ± 0.0002 Å
• b: 6.1766 ± 0.0001 Å
• c: 15.3751 ± 0.0003 Å
• α: 90°
• β: 105.212 ± 0.001°
• γ: 90°
• Cell volume: 1642.32 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No