Information card for entry 1505179

Structure parameters

• Common name: anhydrous aminophylline
• Chemical name: theophylline ethylenediamine
• Formula: C8 H12 N5 O2
• Calculated formula: C8 H12 N5 O2
• 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: 8.7804 ± 0.0005 Å
• b: 6.5989 ± 0.0004 Å
• c: 16.0041 ± 0.001 Å
• α: 90°
• β: 102.292 ± 0.004°
• γ: 90°
• Cell volume: 906.04 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.2394
• Weighted residual factors for all reflections included in the refinement: 0.2473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No