Information card for entry 4025532

Structure parameters

• Common name: C6 O16 S6 (H2O)3.5 (H3O)2
• Formula: C6 H13 O21.5 S6
• Calculated formula: C6 O21.5 S6
• SMILES: S1(=O)(=O)OS(=O)(=O)c2c1c(S(=O)(=O)[O-])c1S(=O)(=O)OS(=O)(=O)c1c2S(=O)(=O)[O-].[OH3+].[OH3+].O.O.O.O
• Title of publication: Stability and Ring-Shift Tautomerization of Cyclic Anhydrides of Benzenehexasulfonic Acid
• Authors of publication: Evgeny M. Garanin; Yuriy V. Tolmachev; Robert R. Hoover; Sonya Adas; Scott D. Bunge; Mahinda Gangoda; Anatoly K. Khitrin; Stephan M. Woods; Andrey Malkovskiy; Nulifer Solak; Chrys Wesdemiotis
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 4860 - 4863
• a: 9.637 ± 0.003 Å
• b: 42.948 ± 0.013 Å
• c: 9.514 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3938 ± 2 ų
• Cell temperature: 189 ± 2 K
• Ambient diffraction temperature: 189 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No