Information card for entry 1502731

Structure parameters

• Chemical name: Theophyllinium salicylic-5-sulfonate dihydrate salt
• Formula: C14 H18 N4 O10 S
• Calculated formula: C14 H18 N4 O10 S
• SMILES: S(=O)(=O)(c1cc(c(cc1)O)C(=O)O)[O-].c12c(C(=O)N(C(=O)N1C)C)[nH+]c[nH]2.O.O
• Title of publication: Identification of protonation state by XPS, solid-state NMR, and DFT: characterization of the nature of a new theophylline complex by experimental and computational methods.
• Authors of publication: Stevens, Joanna S.; Byard, Stephen J.; Muryn, Christopher A.; Schroeder, Sven L. M.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 44
• Pages of publication: 13961 - 13969
• a: 9.2829 ± 0.0005 Å
• b: 6.2367 ± 0.0002 Å
• c: 31.336 ± 0.003 Å
• α: 90°
• β: 95.449 ± 0.007°
• γ: 90°
• Cell volume: 1806 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0669
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No