Information card for entry 4134854

Structure parameters

• Formula: C168 H277 N72 Pd12
• Calculated formula: C168 H277 N72 Pd12
• SMILES: [Pd]12([N]([C@@H]3CCCC[C@H]3[N]1(C)C)(C)C)n1n[n]3[Pd]4([N]([C@@H]5CCCC[C@H]5[N]4(C)C)(C)C)n4n[n]5[Pd]6([N]([C@@H]7CCCC[C@H]7[N]6(C)C)(C)C)n6n[n]2nc6c2ccc(cc2)c2n6[Pd]7([N]([C@H]8[C@H]([N]7(C)C)CCCC8)(C)C)[n]7nn8[Pd]9([N]([C@@H]%10CCCC[C@H]%10[N]9(C)C)(C)C)[n]9nn([Pd]%10([N]([C@@H]%11CCCC[C@H]%11[N]%10(C)C)(C)C)[n](n6)n2)c(n9)c2ccc(cc2)c2n6[Pd]9([N]([C@@H]%10CCCC[C@H]%10[N]9(C)C)(C)C)[n]9nn([Pd]%10([N]([C@H]%11[C@H]([N]%10(C)C)CCCC%11)(C)C)[n]%10nn([Pd]%11([N]([C@H]%12[C@H]([N]%11(C)C)CCCC%12)(C)C)[n](n6)n2)c(n%10)c2ccc(c4n5)cc2)c(n9)c2ccc(cc2)c2n4[Pd]5([N]([C@@H]6CCCC[C@H]6[N]5(C)C)(C)C)[n]5nn([Pd]6([N]([C@@H]9CCCC[C@H]9[N]6(C)C)(C)C)[n]6nn([Pd]9([N]([C@@H]%10CCCC[C@H]%10[N]9(C)C)(C)C)[n](n4)n2)c(n6)c2ccc(c1n3)cc2)c(n5)c1ccc(cc1)c8n7
• Title of publication: Self-Assembly of Enantiopure Pd12 Tetrahedral Homochiral Nano-Cages with Tetrazole Linkers and Chiral Recognition.
• Authors of publication: Howlader, Prodip; Zangrando, Ennio; Mukherjee, Partha Sarathi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 24.943 ± 0.005 Å
• b: 25.029 ± 0.005 Å
• c: 48.678 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 30390 ± 11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No