Information card for entry 2220279

Structure parameters

• Chemical name: Hexaaqua(5,7-dihydroxy-4-oxo-2-phenyl-4<i>H</i>-chromene-8-sulfonato)calcium(II) 5,7-dihydroxy-4-oxo-2-phenyl-4<i>H</i>-chromene-8-sulfonate trihydrate
• Formula: C30 H36 Ca O23 S2
• Calculated formula: C30 H34 Ca O23 S2
• SMILES: [Ca](OS(=O)(=O)c1c(O)cc(O)c2c(=O)cc(oc12)c1ccccc1)([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].S(=O)(=O)([O-])c1c(O)cc(O)c2c(=O)cc(oc12)c1ccccc1.O.O.O
• Title of publication: Hexaaqua(5,7-dihydroxy-4-oxo-2-phenyl-4<i>H</i>-chromene-8-sulfonato)calcium(II) 5,7-dihydroxy-4-oxo-2-phenyl-4<i>H</i>-chromene-8-sulfonate trihydrate
• Authors of publication: Liu, Bin; Yang, Bo-Lun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m1569 - m1570
• a: 11.36 ± 0.002 Å
• b: 12.39 ± 0.001 Å
• c: 13.975 ± 0.002 Å
• α: 95.136 ± 0.002°
• β: 102.167 ± 0.003°
• γ: 107.423 ± 0.002°
• Cell volume: 1809.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0794
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes