Information card for entry 4511895

Structure parameters

• Common name: theopylline 3-hydroxybenzoic acid complex
• Formula: C14 H14 N4 O5
• Calculated formula: C14 H14 N4 O5
• SMILES: O=C1N(C)C(=O)N(C)c2nc[nH]c12.O=C(O)c1cc(O)ccc1
• 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: 7.683 ± 0.002 Å
• b: 8.191 ± 0.002 Å
• c: 23.307 ± 0.006 Å
• α: 98.202 ± 0.005°
• β: 92.589 ± 0.005°
• γ: 103.123 ± 0.004°
• Cell volume: 1409.2 ± 0.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0674
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No