Information card for entry 4513787

Structure parameters

• Common name: 1:1 theophylline N,N-dimethylformamide cocrystal
• Chemical name: 1,3-dimethyl-7H-purine-2,6-dione N,N-dimethylformamide complex
• Formula: C10 H15 N5 O3
• Calculated formula: C10 H15 N5 O3
• SMILES: O=C1N(C(=O)N(c2nc[nH]c12)C)C.O=CN(C)C
• 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: 4.4183 ± 0.0001 Å
• b: 14.3872 ± 0.0006 Å
• c: 19.3622 ± 0.0009 Å
• α: 90°
• β: 93.41 ± 0.03°
• γ: 90°
• Cell volume: 1228.62 ± 0.09 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 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: 0.0889
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No