Information card for entry 7111858

Structure parameters

• Formula: C104 H230 N44 O77 Pd6
• Calculated formula: C104 H148 N32 Pd6
• SMILES: C[N]1(C)CC[N](C)(C)[Pd]21[n]1cn(cc1)c1cc3c4cc1n1cc[n](c1)[Pd]1([N](C)(C)CC[N]1(C)C)[n]1cn(cc1)c1c(cc(c(c1)n1cc[n]([Pd]5([n]6cn4cc6)[N](C)(C)CC[N]5(C)C)c1)n1c[n](cc1)[Pd]1([N](C)(C)CC[N]1(C)C)[n]1ccc(cc1)c1ccc(c4cc[n](cc4)[Pd]4([n]5cn3cc5)[N](C)(C)CC[N]4(C)C)cc1)n1c[n](cc1)[Pd]1([N](C)(C)CC[N]1(C)C)[n]1ccc(cc1)c1ccc(c3cc[n]2cc3)cc1
• Title of publication: Self-assembled multicomponent Pd6 aggregates showing low-humidity proton conduction
• Authors of publication: Dipak Samanta; Partha Sarathi Mukherjee
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1595
• a: 50.0277 ± 0.0019 Å
• b: 11.5534 ± 0.0005 Å
• c: 35.1453 ± 0.0014 Å
• α: 90°
• β: 127.435 ± 0.002°
• γ: 90°
• Cell volume: 16129.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No