Information card for entry 2224935

Structure parameters

• Chemical name: 6-Amino-9<i>H</i>-purine-1,7-diium bis(4-methylbenzenesulfonate) monohydrate
• Formula: C19 H23 N5 O7 S2
• Calculated formula: C19 H23 N5 O7 S2
• SMILES: c1(c2c(nc[nH+]1)[nH]c[nH+]2)N.Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].O
• Title of publication: 6-Amino-9<i>H</i>-purine-1,7-diium bis(4-methylbenzenesulfonate) monohydrate
• Authors of publication: Xiong, Zhi-Qiang; Ai, Yun-Long; Wen, Hui-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o318
• a: 16.2462 ± 0.0011 Å
• b: 6.037 ± 0.0004 Å
• c: 22.739 ± 0.0015 Å
• α: 90°
• β: 90.625 ± 0.001°
• γ: 90°
• Cell volume: 2230.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0469
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes