Information card for entry 4513789

Structure parameters

• Common name: 1:1 theophylline formamide cocrystal Form II
• Chemical name: 1,3-dimethyl-7H-purine-2,6-dione methanamide complex
• Formula: C8 H11 N5 O3
• Calculated formula: C8 H11 N5 O3
• Title of publication: Investigation of an Amide-Pseudo Amide Hydrogen Bonding Motif within a Series of Theophylline:Amide Cocrystals
• Authors of publication: Eddleston, Mark D.; Arhangelskis, Mihails; Fábián, Laszlo; Tizzard, Graham J.; Coles, Simon J.; Jones, William
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• a: 6.6058 ± 0.0013 Å
• b: 8.7163 ± 0.0017 Å
• c: 8.8843 ± 0.0018 Å
• α: 81.34 ± 0.03°
• β: 87.63 ± 0.03°
• γ: 87.47 ± 0.03°
• Cell volume: 504.9 ± 0.18 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0835
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No