Information card for entry 2218659

Structure parameters

• Chemical name: Pyrazinediium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate
• Formula: C18 H20 N2 O14 S2
• Calculated formula: C18 H20 N2 O14 S2
• SMILES: c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.c1[nH+]cc[nH+]c1.O.c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.O
• Title of publication: Pyrazinediium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate
• Authors of publication: Wang, Jia-Rong; Yang, Ze-Hui; Liu, Chun-Hai; Li, Ling-Lan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1289
• a: 6.7887 ± 0.0005 Å
• b: 6.9256 ± 0.0006 Å
• c: 13.0349 ± 0.001 Å
• α: 100.663 ± 0.007°
• β: 97.761 ± 0.009°
• γ: 107.735 ± 0.009°
• Cell volume: 561.52 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes