Information card for entry 2312485

Structure parameters

• Common name: Caffeine–citric acid (1/1)
• Chemical name: 1,3,7-Trimethyl-2,3,6,7-tetrahydro-1<i>H</i>-purine-2,6-dione–2-hydroxypropane-1,2,3-tricarboxylic acid
• Formula: C14 H18 N4 O9
• Calculated formula: C14 H18 N4 O9
• Title of publication: Relationship between synthesis method-crystal structure-melting properties in cocrystals: the case of caffeine-citric acid.
• Authors of publication: Guerain, Mathieu; Chevreau, Hubert; Guinet, Yannick; Paccou, Laurent; Elkaïm, Erik; Hédoux, Alain
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 6
• a: 14.6803 ± 0.0003 Å
• b: 8.8743 ± 0.0002 Å
• c: 6.9537 ± 0.0007 Å
• α: 106.922 ± 0.0001°
• β: 96.304 ± 0.001°
• γ: 97.55 ± 0.01°
• Cell volume: 848.64 ± 0.09 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.145
• Residual factor for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections: 0.1366
• Weighted residual factors for significantly intense reflections: 0.1318
• Goodness-of-fit parameter for all reflections: 5.3094
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7289 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No