Information card for entry 2204846

Structure parameters

• Chemical name: Trisodium [hydrogen bis(5-sulfonatosalicylate)] monohydrate
• Formula: C14 H11 Na3 O13 S2
• Calculated formula: C14 H11 Na3 O13 S2
• SMILES: c1(cc(c(cc1)O)C(=O)O)S(=O)([O-])=O.O.c1(cc(c(cc1)O)C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• Title of publication: Hydrogen trisodium bis(5-sulfonatosalicylate) monohydrate
• Authors of publication: Zhu, Zhi-Biao; Gao, Shan; Huo, Li-Hua; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: m192 - m194
• a: 22.563 ± 0.005 Å
• b: 5.464 ± 0.001 Å
• c: 17.901 ± 0.004 Å
• α: 90°
• β: 126.02 ± 0.03°
• γ: 90°
• Cell volume: 1785 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes