Information card for entry 7103035

Structure parameters

• Common name: theophylline - D-malic acid 1/1
• Chemical name: theophylline - D-malic acid 1/1
• Formula: C11 H14 N4 O7
• Calculated formula: C11 H14 N4 O7
• Title of publication: Exploring the relationship between cocrystal stability and symmetry: is Wallach's rule applicable to multi-component solids?
• Authors of publication: Friscić, Tomislav; Fábián, László; Burley, Jonathan C; Reid, David G; Duer, Melinda J; Jones, William
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 14
• Pages of publication: 1644 - 1646
• a: 15.8592 ± 0.0008 Å
• b: 6.07909 ± 0.0003 Å
• c: 14.6549 ± 0.0009 Å
• α: 90°
• β: 108.589 ± 0.0019°
• γ: 90°
• Cell volume: 1339.16 ± 0.17 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• RFsqd: 0.04287
• Goodness-of-fit parameter for all reflections: 1.38
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.78892 Å
• Diffraction radiation type: CoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No