Information card for entry 2208802

Structure parameters

• Common name: bis(benzylaminium) 5-sulfosalicylate
• Chemical name: bis(benzylaminium) 3-carboxylato-4-hydroxybenzenesulfonate
• Formula: C21 H24 N2 O6 S
• Calculated formula: C21 H24 N2 O6 S
• SMILES: S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)[O-].[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1
• Title of publication: A dianionic 5-sulfonatosalicylate species in the proton-transfer compound bis(benzylaminium) 3-carboxylato-4-hydroxybenzenesulfonate
• Authors of publication: Graham Smith; Urs D. Wermuth; Peter C. Healy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1863 - o1865
• a: 24.686 ± 0.005 Å
• b: 5.144 ± 0.002 Å
• c: 32.705 ± 0.006 Å
• α: 90°
• β: 90.111 ± 0.014°
• γ: 90°
• Cell volume: 4153 ± 2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.1467
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes