Information card for entry 2007181

Structure parameters

• Formula: C23 H23 N O8 S
• Calculated formula: C23 H23 N O8 S
• SMILES: c1cccc2c1c(=O)cc(o2)c1cc(cc(c1O)OC)S(=O)(=O)[O-].c1cc(ccc1[NH3+])C.O
• Title of publication: <i>p</i>-Toluidinium 2'-Hydroxy-3'-methoxy-5'-flavonesulfonate Hydrate
• Authors of publication: Pèpe, Gérard; Jean-Claude Wallet; Amar Habsaoui; Emile M. Gaydou
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 525 - 527
• a: 8.546 ± 0.001 Å
• b: 17.865 ± 0.002 Å
• c: 15.044 ± 0.002 Å
• α: 90°
• β: 98.14 ± 0.02°
• γ: 90°
• Cell volume: 2273.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.0876
• Goodness-of-fit parameter for all reflections: 1.003
• Goodness-of-fit parameter for significantly intense reflections: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No