Information card for entry 2231420

Structure parameters

• Common name: Caffeinium bisulfate monohydrate
• Chemical name: 1,3,7-trimethyl-2,6-dioxo-7<i>H</i>-purin-9-ium hydrogen sulfate monohydrate
• Formula: C8 H14 N4 O7 S
• Calculated formula: C8 H14 N4 O7 S
• SMILES: c1[nH]c2c(C(=O)N(C(=O)N2C)C)[n+]1C.S(=O)(=O)([O-])O.O
• Title of publication: Caffeinium bisulfate monohydrate
• Authors of publication: Jerin, C. Vincent; Athimoolam, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2290
• a: 9.8296 ± 0.001 Å
• b: 6.2879 ± 0.0006 Å
• c: 21.34 ± 0.002 Å
• α: 90°
• β: 90.788 ± 0.002°
• γ: 90°
• Cell volume: 1318.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0405
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes