Information card for entry 2020422

Structure parameters

• Common name: Theophylline:Benzamid 1:1
• Chemical name: Theophylline‒Benzamide (1/1)
• Formula: C14 H15 N5 O3
• Calculated formula: C14 H15 N5 O3
• SMILES: c1(C(=O)N)ccccc1.N1(C(=O)N(c2c(C1=O)[nH]cn2)C)C
• Title of publication: The challenging case of the theophylline‒benzamide cocrystal
• Authors of publication: Fischer, Franziska; Schmidt, Martin U.; Greiser, Sebastian; Emmerling, Franziska
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 217 - 224
• a: 10.281404 ± 0.000012 Å
• b: 10.281404 ± 0.000012 Å
• c: 26.15892 ± 0.00006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2765.19 ± 0.008 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 1.86
• Goodness-of-fit parameter for all reflections: 1.1781
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.0004 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes