Information card for entry 2019390

Structure parameters

• Chemical name: 1,3-Dimethyl-2,6-dioxo-7<i>H</i>-purin-9-ium chloride monohydrate
• Formula: C7 H11 Br N4 O3
• Calculated formula: C7 H11 Br N4 O3
• 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: 14.012 ± 0.0005 Å
• b: 6.6151 ± 0.0003 Å
• c: 11.5297 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1068.7 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes