Information card for entry 2015146

Structure parameters

• Chemical name: Hexaaquairon(II) bis(4',7-dimethoxyisoflavone-3'-sulfonate) octahydrate
• Formula: C34 H54 Fe O28 S2
• Calculated formula: C34 H54 Fe O28 S2
• SMILES: C1=C(C(=O)c2c(O1)cc(cc2)OC)c1cc(S(=O)(=O)[O-])c(OC)cc1.[Fe]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.C1=C(C(=O)c2ccc(cc2O1)OC)c1cc(S(=O)(=O)[O-])c(OC)cc1.O.O.O.O
• Title of publication: Hydrogen bonding and π‒π stacking in hexaaquairon(II) bis(4',7-dimethoxyisoflavone-3'-sulfonate) octahydrate
• Authors of publication: Zun-Ting Zhang; Xin-Li Cheng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: m529 - m531
• a: 18.892 ± 0.007 Å
• b: 7.336 ± 0.003 Å
• c: 18.357 ± 0.007 Å
• α: 90°
• β: 116.552 ± 0.005°
• γ: 90°
• Cell volume: 2275.8 ± 1.5 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: 0.0757
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes