Information card for entry 7220330

Structure parameters

• Chemical name: theophylline-salicylic acid cocrystal
• Formula: C14 H14 N4 O5
• Calculated formula: C14 H14 N4 O5
• SMILES: OC(=O)c1c(O)cccc1.O=C1c2c(nc[nH]2)N(C(=O)N1C)C
• Title of publication: Thermodynamics and crystallization of a theophylline‒salicylic acid cocrystal
• Authors of publication: Zhang, Shuo; Chen, Hong; Rasmuson, Åke. C.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 4125
• a: 6.9599 ± 0.0005 Å
• b: 25.9822 ± 0.0013 Å
• c: 8.01 ± 0.0005 Å
• α: 90°
• β: 105.224 ± 0.007°
• γ: 90°
• Cell volume: 1397.64 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1994
• Weighted residual factors for all reflections included in the refinement: 0.2085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No