Information card for entry 1505180

Structure parameters

• Common name: aminophylline hydrate
• Chemical name: theophylline ethylenediamine hydrate
• Formula: C16 H26 N10 O5
• Calculated formula: C16 H26 N10 O5
• Title of publication: The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State
• Authors of publication: Childs, Scott L.; Stahly, G. Patrick; Park, Aeri
• Journal of publication: Molecular Pharmaceutics
• Year of publication: 2007
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 323
• a: 8.3936 ± 0.0007 Å
• b: 10.2277 ± 0.0006 Å
• c: 11.8295 ± 0.0006 Å
• α: 78.839 ± 0.003°
• β: 77.795 ± 0.004°
• γ: 81.075 ± 0.004°
• Cell volume: 966.87 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.039
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No