Information card for entry 4509299

Structure parameters

• Formula: C15 H18 N4 O7
• Calculated formula: C15 H18 N4 O7
• SMILES: O=C1N(c2ncn(c2C(=O)N1C)C)C.O=C(O)c1cc(O)cc(O)c1.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: 7.015 ± 0.002 Å
• b: 7.693 ± 0.002 Å
• c: 30.319 ± 0.009 Å
• α: 90°
• β: 90.594 ± 0.005°
• γ: 90°
• Cell volume: 1636.1 ± 0.8 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: 0.0627
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No