Information card for entry 7111857

Structure parameters

• Formula: C96 H233 N44 O78.5 Pd6
• Calculated formula: C96 H148 N32 Pd6
• SMILES: C[N]1(C)CC[N](C)(C)[Pd]21[n]1cn(cc1)c1cc3c4cc1n1c[n](cc1)[Pd]1([N](CC[N]1(C)C)(C)C)[n]1cn(cc1)c1c(cc(c(c1)n1c[n](cc1)[Pd]1([N](C)(C)CC[N]1(C)C)[n]1cn4cc1)n1c[n](cc1)[Pd]1([N](C)(C)CC[N]1(C)C)[n]1ccc(CCc4cc[n](cc4)[Pd]4([N](CC[N]4(C)C)(C)C)[n]4cn3cc4)cc1)n1c[n](cc1)[Pd]1([N](CC[N]1(C)C)(C)C)[n]1ccc(CCc3cc[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: 17.4691 ± 0.0017 Å
• b: 21.082 ± 0.002 Å
• c: 21.428 ± 0.002 Å
• α: 95.022 ± 0.005°
• β: 91.544 ± 0.004°
• γ: 98.679 ± 0.005°
• Cell volume: 7764.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No