Information card for entry 7119862

Structure parameters

• Formula: C256 H288 F72 Fe4 N64 O24 P12 Pd12
• Calculated formula: C240 H240 F72 Fe4 N48 O24 P12 Pd12
• SMILES: [Pd]12([n]3ccccc3c3cccc[n]13)[n]1c(C)c3c(C)n1[Pd]1([n]4ccccc4c4cccc[n]14)[n]1c(C)c(c(C)n21)C1=C(C)O[Fe]245([O]=C1C)[O]=C(C)C(=C(C)O2)c2c(C)n1[Pd]6([n]7ccccc7c7cccc[n]67)[n]6c(C)c(c(C)n6[Pd]6([n]7ccccc7c7cccc[n]67)[n]1c2C)C1=C(C)O[Fe]267([O]=C1C)[O]=C(C)C(=C(C)O2)c1c(C)[n]2[Pd]8([n]9ccccc9c9cccc[n]89)n8c(C)c(c(C)[n]8[Pd]8(n2c1C)[n]1ccccc1c1cccc[n]81)C1C(C)=[O][Fe]28([O]=C(C3=C(C)O2)C)([O]=C1C)OC(C)=C(C(C)=[O]8)c1c(C)n2[Pd]3([n]8ccccc8c8cccc[n]38)[n]3c(C)c(c(C)n3[Pd]3([n]8ccccc8c8cccc[n]38)[n]2c1C)C1=C(C)O[Fe]23([O]=C1C)(OC(C)=C(C(C)=[O]2)c1c(C)[n]2[Pd]8([n]9ccccc9c9cccc[n]89)n8c(C)c(c(C)[n]8[Pd]8([n]9ccccc9c9cccc[n]89)n2c1C)C(=C(C)O4)C(C)=[O]5)OC(C)=C(C(C)=[O]3)c1c(C)n2[Pd]3([n]4ccccc4c4cccc[n]34)[n]3c(C)c(C(=C(C)O6)C(C)=[O]7)c(C)n3[Pd]3([n]4ccccc4c4cccc[n]34)[n]2c1C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Programmable self-assembly of water-soluble organo-heterometallic cages [M12M'4L12] using 3-(3,5-dimethyl-1H-pyrazol-4-yl)pentane-2,4-dione (H2L).
• Authors of publication: Chen, Zi-Man; Cui, Yu; Jiang, Xuan-Feng; Tong, Jin; Yu, Shu-Yan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 30
• Pages of publication: 4238 - 4241
• a: 25.0517 ± 0.0012 Å
• b: 32.2634 ± 0.0014 Å
• c: 35.368 ± 0.002 Å
• α: 108.968 ± 0.001°
• β: 101.156 ± 0.002°
• γ: 108.363 ± 0.001°
• Cell volume: 24223 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.794
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No