Information card for entry 8101749

Structure parameters

• Chemical name: heptaaqua-7-methoxy-4'-hydroxyisoflavone-3'-sulfonato-strontium(II) 7-methoxy-4'-hydroxyisoflavone-3'-sulfonate hexahydrate
• Formula: C32 H48 O27 S2 Sr
• Calculated formula: C32 H48 O27 S2 Sr
• SMILES: [Sr](OS(=O)(=O)c1cc(c2coc3c(c2=O)ccc(OC)c3)ccc1O)([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.o1cc(c(=O)c2ccc(OC)cc12)c1cc(S(=O)(=O)[O-])c(O)cc1.O.O.O.O
• Title of publication: Crystal structure of heptaaqua-7-methoxy-4'-hydroxy-isoflavone-3'- sulfonato-strontium(II) 7-methoxy-4'-hydroxyisoflavone-3'-sulfonate hexahydrate, [Sr(H~2~O)~7~(C~16~H~11~O~4~SO~3~)][C~16~H~11~O~4~SO~3~] · 6H~2~O
• Authors of publication: X.-B. Wang; Z.-T. Zhang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 2
• Pages of publication: 223 - 225
• a: 10.22 ± 0.008 Å
• b: 13.827 ± 0.011 Å
• c: 16.361 ± 0.013 Å
• α: 92.442 ± 0.013°
• β: 95.633 ± 0.014°
• γ: 111.052 ± 0.012°
• Cell volume: 2140 ± 3 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: 0.1356
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No