Information card for entry 1543355

Structure parameters

• Chemical name: T1
• Formula: C120 H208 N78 O52 Pd12
• Calculated formula: C120 H208 N78 O52 Pd12
• SMILES: [Pd]12(n3n[n]4[Pd]5([n]6nn7[Pd]8([n]9nn1nc9c1ccc(c9n%10[Pd]%11([n]%12nc%13n([Pd]%14([n]%15nc(n([Pd]%16([n](n%10)n9)[N](CC[N]%16(C)C)(C)C)n%15)c9ccc(cc9)c9nn%10[Pd]%15([n]%16nn([Pd]%17([n]%18nn([Pd]%19([n]9n%10)[N](CC[N]%19(C)C)(C)C)nc%18c9ccc(c%10[n]%18[Pd]%19([n]%20nc(n([Pd]%21([n]%22nc(n([Pd]%23(n(n%18)n%10)[N](CC[N]%23(C)C)(C)C)n%22)c%10ccc(cc%10)c3n4)[N](CC[N]%21(C)C)(C)C)n%20)c3ccc%13cc3)[N](C)(CC[N]%19(C)C)C)cc9)[N](C)(C)CC[N]%17(C)C)nc%16c3ccc(c6n7)cc3)[N](C)(C)CC[N]%15(C)C)[N](CC[N]%14(C)C)(C)C)n%12)[N](C)(CC[N]%11(C)C)C)cc1)[N](C)(CC[N]8(C)C)C)[N](C)(C)CC[N]5(C)C)[N](CC[N]2(C)C)(C)C.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Face and edge directed self-assembly of Pd12tetrahedral nano-cages and their self-sorting
• Authors of publication: Howlader, Prodip; Mukherjee, Partha Sarathi
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 5893
• a: 30.6898 ± 0.0018 Å
• b: 24.2224 ± 0.0015 Å
• c: 33.083 ± 0.002 Å
• α: 90°
• β: 96.418 ± 0.002°
• γ: 90°
• Cell volume: 24439 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1259
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.2155
• Weighted residual factors for all reflections included in the refinement: 0.25
• Goodness-of-fit parameter for all reflections included in the refinement: 0.783
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No