Information card for entry 7107045

Structure parameters

• Formula: C152 H176 N8 O34 Pd2 S10
• Calculated formula: C152 H176 N8 O34 Pd2 S10
• SMILES: CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.O=S(=O)([O-])C[C@@]12C(=O)C[C@@H](CC1)C2(C)C.c1ccc2c[n]1[Pd]13[n]4cccc(c4)COc4ccc(cc4)C(=O)c4ccc(cc4)OCc4c[n](ccc4)[Pd]([n]4cc(COc5ccc(C(=O)c6ccc(cc6)OC2)cc5)ccc4)([n]2cc(COc4ccc(C(=O)c5ccc(cc5)OCc5ccc[n]1c5)cc4)ccc2)[n]1cc(COc2ccc(C(=O)c4ccc(cc4)OCc4ccc[n]3c4)cc2)ccc1.C([C@@]12C(=O)C[C@@H](CC1)C2(C)C)S(=O)(=O)[O-].C([C@]12CC[C@H](CC1=O)C2(C)C)S(=O)(=O)[O-].[C@@]12(CC[C@H](CC1=O)C2(C)C)CS(=O)(=O)[O-]
• Title of publication: Pd2+***O3SR^-^ interaction encourages anion encapsulation in a quadruply-stranded Pd complex to achieve chirality or high solubility
• Authors of publication: Ryo Sekiya; Reiko Kuroda
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12346
• a: 14.6994 ± 0.0011 Å
• b: 16.5936 ± 0.0012 Å
• c: 17.1117 ± 0.0012 Å
• α: 83.298 ± 0.001°
• β: 85.992 ± 0.001°
• γ: 63.96 ± 0.001°
• Cell volume: 3723.7 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No