Information card for entry 4505533

Structure parameters

• Common name: Theophylline form II
• Formula: C7 H8 N4 O2
• Calculated formula: C7 H8 N4 O2
• SMILES: O=C1N(C(=O)N(c2c1[nH]cn2)C)C
• 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: 24.3301 ± 0.0014 Å
• b: 3.7707 ± 0.0002 Å
• c: 8.485 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 778.43 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No