Information card for entry 1505177

Structure parameters

• Common name: theophylline:4-hydroxybenzoic acid cocrystal (1:1)
• Chemical name: theophylline 4-hydroxybenzoic acid
• Formula: C14 H14 N4 O5
• Calculated formula: C14 H14 N4 O5
• SMILES: c1nc2c(C(=O)N(C(=O)N2C)C)[nH]1.c1(ccc(cc1)O)C(=O)O
• Title of publication: The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State
• Authors of publication: Childs, Scott L.; Stahly, G. Patrick; Park, Aeri
• Journal of publication: Molecular Pharmaceutics
• Year of publication: 2007
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 323
• a: 7.1201 ± 0.0018 Å
• b: 7.928 ± 0.002 Å
• c: 24.763 ± 0.006 Å
• α: 90°
• β: 91.66 ± 0.007°
• γ: 90°
• Cell volume: 1397.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No