Information card for entry 2218933

Structure parameters

• Common name: sygethin dihydrate
• Chemical name: Dipotassium 4,4'-(hexane-3,4-diyl)bis(benzenesulfonate) dihydrate
• Formula: C18 H24 K2 O8 S2
• Calculated formula: C18 H24 K2 O8 S2
• SMILES: [C@H](CC)([C@H](c1ccc(S(=O)(=O)[O-])cc1)CC)c1ccc(S(=O)(=O)[O-])cc1.[K+].O.[K+].O
• Title of publication: Dipotassium 4,4'-(hexane-3,4-diyl)bis(benzenesulfonate) dihydrate
• Authors of publication: Orola, Liana; Veidis, Mikelis V.; Belyakov, Sergey; Actins, Andris
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m1027
• a: 5.8741 ± 0.0005 Å
• b: 6.5684 ± 0.0005 Å
• c: 15.2335 ± 0.0014 Å
• α: 84.272 ± 0.004°
• β: 83.768 ± 0.005°
• γ: 76.522 ± 0.006°
• Cell volume: 566.51 ± 0.08 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.072
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes