Information card for entry 2019391

Structure parameters

• Chemical name: 1,3-Dimethyl-2,6-dioxo-7<i>H</i>-purin-9-ium bromide monohydrate
• Formula: C7 H9 Cl N4 O2
• Calculated formula: C7 H9 Cl N4 O2
• SMILES: [Cl-].O=C1N(C(=O)N(c2[nH+]c[nH]c12)C)C
• Title of publication: Four salt phases of theophylline
• Authors of publication: Buist, Amanda R.; Kennedy, Alan R.; Manzie, Craig
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: 220 - 224
• a: 32.081 ± 0.003 Å
• b: 4.5028 ± 0.0003 Å
• c: 12.8256 ± 0.001 Å
• α: 90°
• β: 103.524 ± 0.009°
• γ: 90°
• Cell volume: 1801.3 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No