Information card for entry 7133127

Structure parameters

• Formula: C14 H16 N4 O5
• Calculated formula: C14 H16 N4 O5
• Title of publication: Structure of the caffeine-pyrogallol complex: revisiting a pioneering structural analysis of a model pharmaceutical cocrystal.
• Authors of publication: Al Rahal, Okba; Ferguson, Michael; Lennox, Cameron B.; Male, Louise; Friščić, Tomislav
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 58
• Pages of publication: 7431 - 7434
• a: 13.8775 ± 0.0012 Å
• b: 7.5913 ± 0.0004 Å
• c: 15.0147 ± 0.0012 Å
• α: 90°
• β: 116.937 ± 0.01°
• γ: 90°
• Cell volume: 1410.2 ± 0.2 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 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: 0.0562
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No