Information card for entry 2201174

Structure parameters

• Common name: C7H8N4O2 . H2O
• Chemical name: theophylline monohydrate
• Formula: C7 H10 N4 O3
• Calculated formula: C7 H10 N4 O3
• Title of publication: Theophylline monohydrate
• Authors of publication: Sun, Changquan; Zhou, Deliang; Grant, David J. W.; Young Jr, Victor G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o368 - o370
• a: 4.468 ± 0.002 Å
• b: 15.355 ± 0.005 Å
• c: 13.121 ± 0.005 Å
• α: 90°
• β: 97.792 ± 0.007°
• γ: 90°
• Cell volume: 891.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes