Information card for entry 2242525

Structure parameters

• Common name: Sodium Tiron H2O
• Chemical name: Disodium 4,5-dihydroxybenzene-1,3-disulfonate
• Formula: C6 H6 Na2 O9 S2
• Calculated formula: C6 H6 Na2 O9 S2
• SMILES: S(=O)(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1.[Na+].[Na+].O
• Title of publication: Crystal structures of sodium-, lithium-, and ammonium 4,5-dihydroxybenzene-1,3-disulfonate (tiron) hydrates
• Authors of publication: Herbst-Gervasoni, Corey J.; Gau, Michael R.; Zdilla, Michael J.; Valentine, Ann M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 7
• Pages of publication: 918 - 925
• a: 6.8156 ± 0.0007 Å
• b: 16.1449 ± 0.0015 Å
• c: 9.587 ± 0.0009 Å
• α: 90°
• β: 92.727 ± 0.002°
• γ: 90°
• Cell volume: 1053.73 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0705
• 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