Information card for entry 4513790

Structure parameters

• Common name: 1:1 theophylline N-methylformamide cocrystal
• Chemical name: 1,3-dimethyl-7H-purine-2,6-dione N-methylformamide complex
• Formula: C9 H13 N5 O3
• Calculated formula: C9 H13 N5 O3
• SMILES: C1(=O)N(C(=O)N(c2c1[nH]cn2)C)C.O=CNC
• 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: 6.6316 ± 0.0003 Å
• b: 8.7905 ± 0.0004 Å
• c: 9.5955 ± 0.0004 Å
• α: 92.441 ± 0.002°
• β: 92.929 ± 0.002°
• γ: 90.609 ± 0.002°
• Cell volume: 558.09 ± 0.04 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: 0.1504
• Residual factor for significantly intense reflections: 0.1168
• Weighted residual factors for significantly intense reflections: 0.2978
• Weighted residual factors for all reflections included in the refinement: 0.3293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No