Information card for entry 7101605

Structure parameters

• Common name: Caffeine-D-tartaric acid 1/1
• Chemical name: Caffeine-D-tartaric acid 1/1
• Formula: C12 H16 N4 O8
• Calculated formula: C12 H16 N4 O8
• SMILES: O=C1N(c2ncn(c2C(=O)N1C)C)C.OC(=O)[C@@H](O)[C@H](O)C(=O)O
• Title of publication: Exploring cocrystal-cocrystal reactivity via liquid-assisted grinding: assembling of racemic and dismantling of enantiomeric cocrystals
• Authors of publication: W. Jones; Jonathan C. Burley; Laszlo Fabian; Tomislav Friscic; W. D. Sam Motherwell
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 48
• a: 5.8024 ± 0.0001 Å
• b: 10.026 ± 0.0001 Å
• c: 25.3674 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1475.74 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No