Information card for entry 2015605

Structure parameters

• Chemical name: hexaaquairon(II) bis(4',7-diethoxyisoflavone-3'-sulfonate) tetrahydrate
• Formula: C38 H54 Fe O24 S2
• Calculated formula: C38 H54 Fe O24 S2
• SMILES: c1(cc2OC=C(C(=O)c2cc1)c1cc(S(=O)(=O)[O-])c(OCC)cc1)OCC.[OH2][Fe]([OH2])([OH2])([OH2])([OH2])[OH2].O.O.C1=C(C(=O)c2ccc(cc2O1)OCC)c1cc(S(=O)(=O)[O-])c(OCC)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: 8.827 ± 0.003 Å
• b: 10.422 ± 0.003 Å
• c: 12.803 ± 0.004 Å
• α: 88.888 ± 0.004°
• β: 84.952 ± 0.004°
• γ: 74.255 ± 0.004°
• Cell volume: 1129.2 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No