Information card for entry 2242527

Structure parameters

• Chemical name: μ-4,5-Dihydroxybenzene-1,3-disulfonato-bis[aqualithium(I)] hemihydrate
• Formula: C12 H18 Li4 O21 S4
• Calculated formula: C12 H18 Li4 O21 S4
• 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: 9.5847 ± 0.0018 Å
• b: 7.4498 ± 0.0015 Å
• c: 17.599 ± 0.004 Å
• α: 90°
• β: 102.997 ± 0.004°
• γ: 90°
• Cell volume: 1224.4 ± 0.4 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: 0.054
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes