Information card for entry 2016572

Structure parameters

• Chemical name: Hexaquacobalt(II) bis(5-hydroxy-7-methoxy-4-oxo-2-phenyl-4H-chromene-6-sulfonate) tetrahydrate
• Formula: C32 H42 Co O24 S2
• Calculated formula: C32 H42 Co O24 S2
• SMILES: c1(c(c2c(cc1OC)OC(=CC2=O)c1ccccc1)O)S(=O)(=O)[O-].[Co]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.c1(c(c2c(cc1OC)OC(=CC2=O)c1ccccc1)O)S(=O)(=O)[O-].O.O
• Title of publication: Hexaquacobalt(II) bis(5-hydroxy-7-methoxy-4-oxo-2-phenyl-4<i>H</i>-chromene-6-sulfonate) tetrahydrate
• Authors of publication: Li, Wu-Wu; Zhang, Zun-Ting
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: m176 - m178
• a: 6.978 ± 0.002 Å
• b: 7.2034 ± 0.0002 Å
• c: 20.145 ± 0.001 Å
• α: 83.97 ± 0.002°
• β: 89.286 ± 0.003°
• γ: 83.597 ± 0.002°
• Cell volume: 1000.7 ± 0.3 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: 0.0444
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes