Information card for entry 7101604

Structure parameters

• Common name: theophylline DL-tartaric acid 2/1
• Chemical name: theophylline DL-tartaric acid 2/1
• Formula: C18 H22 N8 O10
• Calculated formula: C18 H22 N8 O10
• SMILES: O=C1N(C(=O)N(c2nc[nH]c12)C)C.O=C1N(C(=O)N(c2nc[nH]c12)C)C.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C1N(C(=O)N(c2nc[nH]c12)C)C.O=C1N(C(=O)N(c2nc[nH]c12)C)C.O=C(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: 7.3102 ± 0.0001 Å
• b: 8.373 ± 0.0001 Å
• c: 17.9724 ± 0.0003 Å
• α: 98.294 ± 0.001°
• β: 99.466 ± 0.001°
• γ: 94.527 ± 0.001°
• Cell volume: 1067.78 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No