Information card for entry 7205200

Structure parameters

• Chemical name: 3631-86-02 (205289)
• Formula: C25 H28 N8 O7.2
• Calculated formula: C25 H28 N8 O7.2
• Title of publication: Cocrystals of nutraceutical p-coumaric acid with caffeine and theophylline: polymorphism and solid-state stability explored in detail using their crystal graphs
• Authors of publication: Schultheiss, Nate; Roe, Melanie; Boerrigter, Stephan X. M.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 611
• a: 8.1475 ± 0.0007 Å
• b: 11.2176 ± 0.0009 Å
• c: 14.8517 ± 0.0013 Å
• α: 75.956 ± 0.002°
• β: 84.712 ± 0.002°
• γ: 73.34 ± 0.002°
• Cell volume: 1261.16 ± 0.19 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: 0.0687
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No