Information card for entry 2015604

Structure parameters

• Chemical name: methylaminium 4',7-dihydroxyisoflavone-3'-sulfonate dihydrate
• Formula: C16 H19 N O9 S
• Calculated formula: C16 H19 N O9 S
• SMILES: [NH3+]C.o1cc(c(=O)c2ccc(O)cc12)c1cc(S(=O)(=O)[O-])c(O)cc1.O.O
• Title of publication: Hydrogen bonding and π‒π stacking in methylaminium 4',7-dihydroxyisoflavone-3'-sulfonate dihydrate and hexaaquairon(II) bis(4',7-diethoxyisoflavone-3'-sulfonate) tetrahydrate
• Authors of publication: Zun-Ting Zhang; Xin-Li Cheng; Yun He
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m484 - m487
• a: 17.852 ± 0.013 Å
• b: 7.365 ± 0.005 Å
• c: 13.558 ± 0.01 Å
• α: 90°
• β: 96.194 ± 0.011°
• γ: 90°
• Cell volume: 1772 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No