Information card for entry 2018053

Structure parameters

• Common name: Benzyladeninium p-toluene sulfonate
• Chemical name: 6-benzylamino-7<i>H</i>-purin-3-ium <i>p</i>-toluenesulfonate
• Formula: C19 H19 N5 O3 S
• Calculated formula: C19 H19 N5 O3 S
• SMILES: n1c[nH]c2nc[nH+]c2c1NCc1ccccc1.S(=O)(=O)([O-])c1ccc(cc1)C
• Title of publication: Supramolecular patterns in benzyladeninium <i>p</i>-toluenesulfonate
• Authors of publication: Tamilselvi, Duraisamy; Muthiah, P. Thomas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o192 - o194
• a: 9.5741 ± 0.001 Å
• b: 9.9089 ± 0.0011 Å
• c: 11.3324 ± 0.0012 Å
• α: 99.957 ± 0.006°
• β: 90.886 ± 0.007°
• γ: 116.562 ± 0.006°
• Cell volume: 941.87 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1199
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.2104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes