Information card for entry 2210929

Structure parameters

• Chemical name: Bis(2-aminopyridinium) 5-sulfonatosalicylate
• Formula: C17 H18 N4 O6 S
• Calculated formula: C17 H18 N4 O6 S
• SMILES: c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)[O-].[nH+]1c(N)cccc1.[nH+]1c(N)cccc1
• Title of publication: Bis(2-aminopyridinium) 5-sulfonatosalicylate
• Authors of publication: Yang, De-Jun; Qu, Shao-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5127 - o5129
• a: 26.94 ± 0.004 Å
• b: 7.4569 ± 0.0011 Å
• c: 19.437 ± 0.003 Å
• α: 90°
• β: 104.033 ± 0.003°
• γ: 90°
• Cell volume: 3788.1 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes