Information card for entry 2242526

Structure parameters

• Common name: NH4 Tiron
• Chemical name: Diammonium 4,5-dihydroxybenzene-1,3-disulfonate monohydrate
• Formula: C6 H14 N2 O9 S2
• Calculated formula: C6 H14 N2 O9 S2
• SMILES: S(=O)(=O)([O-])c1cc(O)c(O)c(S(=O)(=O)[O-])c1.O.[NH4+].[NH4+]
• 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: 6.5023 ± 0.0015 Å
• b: 18.779 ± 0.004 Å
• c: 20.236 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2471 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1106
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes