Information card for entry 7201982

Structure parameters

• Common name: cafsaa
• Chemical name: caffeine salicylic acid cocrystal
• Formula: C15 H16 N4 O5
• Calculated formula: C15 H16 N4 O5
• SMILES: O=C1N(c2ncn(C)c2C(=O)N1C)C.OC(=O)c1c(O)cccc1
• Title of publication: A rapid thermal method for cocrystal screening
• Authors of publication: Lu, Enxian; Rodríguez-Hornedo, Naír; Suryanarayanan, Raj
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 665
• a: 14.728 ± 0.002 Å
• b: 6.997 ± 0.0011 Å
• c: 16.148 ± 0.003 Å
• α: 90°
• β: 117.074 ± 0.002°
• γ: 90°
• Cell volume: 1481.7 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No