Information card for entry 4505534

Structure parameters

• Common name: Theophylline Monohydrate
• Formula: C7 H10 N4 O3
• Calculated formula: C7 H10 N4 O3
• Title of publication: New Insights into an Old Molecule: Interaction Energies of Theophylline Crystal Forms
• Authors of publication: Fucke, Katharina; McIntyre, Garry J.; Wilkinson, Clive; Henry, Marc; Howard, Judith A. K.; Steed, Jonathan W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 1395
• a: 4.4605 ± 0.0003 Å
• b: 15.3207 ± 0.0009 Å
• c: 13.0529 ± 0.0007 Å
• α: 90°
• β: 97.511 ± 0.002°
• γ: 90°
• Cell volume: 884.36 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0624
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No