Information card for entry 4513788

Structure parameters

• Common name: 1:1 theophylline formamide cocrystal Form I
• 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: 8.7314 ± 0.0003 Å
• b: 6.6582 ± 0.0003 Å
• c: 8.8996 ± 0.0004 Å
• α: 90°
• β: 98.546 ± 0.002°
• γ: 90°
• Cell volume: 511.64 ± 0.04 ų
• Cell temperature: 270 ± 2 K
• Ambient diffraction temperature: 270 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No