Information card for entry 4509293

Structure parameters

• Formula: C15 H16 N4 O5
• Calculated formula: C15 H16 N4 O5
• SMILES: O=C1N(C)C(=O)N(C)c2ncn(C)c12.O=C(O)c1cc(O)ccc1
• Title of publication: Cocrystals of Caffeine and Hydroxybenzoic Acids Composed of Multiple Supramolecular Heterosynthons: Screening via Solution-Mediated Phase Transformation and Structural Characterization
• Authors of publication: Bučar, Dejan-Krešimir; Henry, Rodger F.; Lou, Xiaochun; Duerst, Richard W.; MacGillivray, Leonard R.; Zhang, Geoff G. Z.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 1932
• a: 7.687 ± 0.003 Å
• b: 6.948 ± 0.003 Å
• c: 28.098 ± 0.011 Å
• α: 90°
• β: 95.029 ± 0.007°
• γ: 90°
• Cell volume: 1494.9 ± 1 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: 0.0679
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No