Information card for entry 2227052

Structure parameters

• Common name: quercetin-8-sulfonate sodium trihydrate
• Chemical name: poly[[diaqua[μ-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4<i>H</i>- chromene-8-sulfonato]sodium] monoydrate] 3,3',4',5,7-pentahydroxyflavone-8-sulfonate sodium trihydrate
• Formula: C15 H15 Na O13 S
• Calculated formula: C15 H15 Na O13 S
• SMILES: S(=O)(=O)([O-])c1c(O)cc(O)c2c1oc(c1cc(O)c(O)cc1)c(O)c2=O.[Na+].O.O.O
• Title of publication: Sodium quercetin-8-sulfonate trihydrate
• Authors of publication: Zhang, Xian; Li, Yueqing; Chen, Pingping; Han, Tianjiao; Zhao, Weijie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m1036 - m1037
• a: 7.595 ± 0.003 Å
• b: 10.157 ± 0.003 Å
• c: 12.183 ± 0.004 Å
• α: 76.576 ± 0.004°
• β: 81.031 ± 0.004°
• γ: 77.385 ± 0.003°
• Cell volume: 886.6 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0376
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes