Information card for entry 1567640

Structure parameters

• Formula: C160 H204 N84 O72 Pd6
• Calculated formula: C160 H204 N69 O27 Pd6
• SMILES: [Pd]12([n]3cn(c4ccc(cc4)/C=N/NC4=[NH+]/N=C/c5ccc(n6cc[n]([Pd]7([n]8cn(c9ccc(cc9)/C=N/NC(=[NH+]/N=C/c9ccc(n%10c[n]1cc%10)cc9)N/N=C/c1ccc(n9c[n]([Pd]%10([n]%11cn(c%12ccc(cc%12)/C=N/N4)cc%11)[N](C)(C)CC[N]%10(C)C)cc9)cc1)cc8)[N](C)(C)CC[N]7(C)C)c6)cc5)cc3)[N](C)(C)CC[N]2(C)C.N(=O)(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].N(=O)(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].N(=O)(=O)[O-].O=N(=O)[O-]
• Title of publication: Selective separation of planar and non-planar hydrocarbons using an aqueous Pd6 interlocked cage
• Authors of publication: Chakraborty, Debsena; Saha, Rupak; Clegg, Jack Kay; Mukherjee, Partha Sarathi
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 27.653 ± 0.004 Å
• b: 27.653 ± 0.004 Å
• c: 44.488 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 29462 ± 8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.2931
• Weighted residual factors for all reflections included in the refinement: 0.3221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No