Information card for entry 4511898

Structure parameters

• Common name: theopylline 2,6-dihydroxybenzoic acid salt monohydrate
• Formula: C14 H16 N4 O7
• Calculated formula: C14 H16 N4 O7
• SMILES: O=C1N(C)C(=O)N(C)c2[nH+]c[nH]c12.[O-]C(=O)c1c(O)cccc1O.O
• Title of publication: Synthon Hierarchies in Crystal Forms Composed of Theophylline and Hydroxybenzoic Acids: Cocrystal Screening via Solution-Mediated Phase Transformation
• Authors of publication: Bučar, Dejan-Krešimir; Henry, Rodger F.; Zhang, Geoff G. Z.; MacGillivray, Leonard R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 5318
• a: 14.6593 ± 0.0019 Å
• b: 6.5583 ± 0.0008 Å
• c: 15.727 ± 0.002 Å
• α: 90°
• β: 94.043 ± 0.001°
• γ: 90°
• Cell volume: 1508.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0809
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No