Information card for entry 4509292

Structure parameters

• Formula: C15 H16 N4 O5
• Calculated formula: C15 H16 N4 O5
• SMILES: O=C1N(C)C(=O)N(c2ncn(C)c12)C.OC(=O)c1c(O)cccc1
• 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: 14.771 ± 0.003 Å
• b: 7.0212 ± 0.0014 Å
• c: 16.209 ± 0.003 Å
• α: 90°
• β: 117.194 ± 0.003°
• γ: 90°
• Cell volume: 1495.2 ± 0.5 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: 0.062
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No