Information card for entry 2214180

Structure parameters

• Chemical name: Theophylline dimethyl sulfoxide solvate
• Formula: C9 H14 N4 O3 S
• Calculated formula: C9 H14 N4 O3 S
• SMILES: S(=O)(C)C.O=C1N(C)C(=O)N(C)c2nc[nH]c12
• Title of publication: Low-temperature determination of theophylline dimethyl sulfoxide solvate
• Authors of publication: Christine Cardin; Yu Gan; Thomas Lewis
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3175 - o3175
• a: 10.1078 ± 0.0004 Å
• b: 6.6686 ± 0.0002 Å
• c: 17.3716 ± 0.0006 Å
• α: 90°
• β: 94 ± 0.003°
• γ: 90°
• Cell volume: 1168.08 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes