Information card for entry 7107044

Structure parameters

• Formula: C152 H136 N12 O28 Pd2 S4
• Calculated formula: C152 H136 N12 O28 Pd2 S4
• SMILES: c1ccc2c[n]1[Pd]13[n]4cc(COc5ccc(cc5)C(=O)c5ccc(OCc6c[n](ccc6)[Pd]([n]6cccc(c6)COc6ccc(cc6)C(=O)c6ccc(OCc7c[n]1ccc7)cc6)([n]1cc(COc6ccc(C(=O)c7ccc(OC2)cc7)cc6)ccc1)[n]1cccc(c1)COc1ccc(cc1)C(=O)c1ccc(OCc2c[n]3ccc2)cc1)cc5)ccc4.c1(ccc2c(c1)cccc2)S(=O)(=O)[O-].c1(ccc2c(c1)cccc2)S(=O)(=O)[O-].CN(C=O)C.CN(C)C=O.c1(ccc2c(c1)cccc2)S(=O)(=O)[O-].c1(ccc2c(c1)cccc2)S(=O)(=O)[O-].CN(C)C=O.CN(C)C=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: 14.075 ± 0.006 Å
• b: 16.502 ± 0.007 Å
• c: 19.601 ± 0.008 Å
• α: 92.546 ± 0.007°
• β: 108.332 ± 0.007°
• γ: 109.447 ± 0.007°
• Cell volume: 4018 ± 3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No