Information card for entry 4132029

Structure parameters

• Formula: C128 H96 B4 F16 N40 O24 Pd4
• Calculated formula: C128 H96 B4 F16 N40 O24 Pd4
• SMILES: [Pd]12([n]3ccccc3c3[n]2cccc3)[n]2ccc(c3nc4c5cc[n]([Pd]6([n]7ccccc7c7[n]6cccc7)[n]6ccc(cc6)c6nc7nc(n6)c6cc[n+](cc6)Cc6ccc(cc6)C[n+]6ccc(cc6)c6nc(nc(n6)c6cc[n]1cc6)c1cc[n]([Pd]6([n]8ccccc8c8[n]6cccc8)[n]6ccc(c8nc(nc(n8)c8cc[n]([Pd]9([n]%10ccccc%10c%10[n]9cccc%10)[n]9ccc7cc9)cc8)c7cc[n+](Cc8ccc(C[n+]9ccc(c(n3)n4)cc9)cc8)cc7)cc6)cc1)cc5)cc2.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)([F-])(F)F.[B](F)(F)(F)[F-]
• Title of publication: Water-Soluble Redox-Active Cage Hosting Polyoxometalates for Selective Desulfurization Catalysis.
• Authors of publication: Cai, Li-Xuan; Li, Shao-Chuan; Yan, Dan-Ni; Zhou, Li-Peng; Guo, Fang; Sun, Qing-Fu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 14
• Pages of publication: 4869 - 4876
• a: 18.388 ± 0.004 Å
• b: 36.235 ± 0.007 Å
• c: 38.605 ± 0.008 Å
• α: 90°
• β: 90.18 ± 0.03°
• γ: 90°
• Cell volume: 25722 ± 9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.3273
• Weighted residual factors for all reflections included in the refinement: 0.3407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.539
• Diffraction radiation wavelength: 0.68857 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No