Information card for entry 4129964

Structure parameters

• Formula: C180 H150 N71 O30 Pd6
• Calculated formula: C180 H150 N71 O30 Pd6
• SMILES: [n]12cccc(c1)c1nc(c3ccc[n](c3)[Pd]34[n]5cccc(c6[nH]nc(c7ccc[n](c7)[Pd]72[n]2ccc(cc2)NC(=O)Nc2ccc(cc2)NC(=O)Nc2cc[n](cc2)[Pd]28[n]9cccc(c%10[nH]nc(c%11ccc[n](c%11)[Pd]([n]%11cccc(c%11)c%11[nH]nc(c%12ccc[n]2c%12)n%11)([n]2ccc(cc2)NC(=O)Nc2ccc(cc2)NC(=O)Nc2cc[n](cc2)[Pd]2([n]%11ccc(cc%11)NC(=O)Nc%11ccc(cc%11)NC(=O)Nc%11cc[n]4cc%11)[n]4cccc(c4)c4[nH]nc(c%11ccc[n](c%11)[Pd]([n]%11ccc(cc%11)NC(=O)Nc%11ccc(cc%11)NC(=O)Nc%11cc[n]8cc%11)([n]8ccc(cc8)NC(=O)Nc8ccc(cc8)NC(=O)Nc8cc[n]7cc8)[n]7cccc(c8nc(c%11ccc[n]2c%11)n[nH]8)c7)n4)[n]2ccc(cc2)NC(=O)Nc2ccc(cc2)NC(=O)Nc2cc[n]3cc2)n%10)c9)n6)c5)n[nH]1.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O=N(=O)[O-].O
• Title of publication: Urea-Functionalized Self-Assembled Molecular Prism for Heterogeneous Catalysis in Water.
• Authors of publication: Howlader, Prodip; Das, Paramita; Zangrando, Ennio; Mukherjee, Partha Sarathi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 5
• Pages of publication: 1668 - 1676
• a: 25.425 ± 0.005 Å
• b: 31.58 ± 0.006 Å
• c: 47.448 ± 0.01 Å
• α: 90°
• β: 102.06 ± 0.03°
• γ: 90°
• Cell volume: 37256 ± 14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1038
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.2272
• Weighted residual factors for all reflections included in the refinement: 0.2459
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No