Information card for entry 4336484

Structure parameters

• Formula: C20 H42 Cd O14 S2
• Calculated formula: C20 H42 Cd O14 S2
• SMILES: C1([C@@]2(CS(=O)(=O)[O-])C(=O)C[C@@H]1CC2)(C)C.C([C@]12C(=O)C[C@H](CC1)C2(C)C)S(=O)(=O)[O-].[Cd]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]
• Title of publication: Enantioselective Recognition and Separation of Racemic 1-Phenylethanol by a Pair of 2D Chiral Coordination Polymers
• Authors of publication: Zi-Jian Li; Jia Yao; Qian Tao; Long Jiang; Tong-Bu Lu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11694 - 11696
• a: 11.6515 ± 0.0003 Å
• b: 7.1578 ± 0.0002 Å
• c: 17.3543 ± 0.0004 Å
• α: 90°
• β: 94.349 ± 0.002°
• γ: 90°
• Cell volume: 1443.17 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No