Information card for entry 4509296

Structure parameters

• Formula: C15 H18 N4 O7
• Calculated formula: C15 H16 N4 O7
• SMILES: OC(=O)c1c(O)c(O)ccc1.O=C1N(C)C(=O)N(C)c2ncn(C)c12.O
• 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: 6.657 ± 0.004 Å
• b: 8.796 ± 0.005 Å
• c: 15.67 ± 0.009 Å
• α: 77.832 ± 0.009°
• β: 83.426 ± 0.009°
• γ: 71.568 ± 0.009°
• Cell volume: 849.8 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1302
• Residual factor for significantly intense reflections: 0.1064
• Weighted residual factors for significantly intense reflections: 0.3082
• Weighted residual factors for all reflections included in the refinement: 0.3303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No