Information card for entry 4135432

Structure parameters

• Formula: C124 H120 B3 F12 N12 O16 Pd2
• Calculated formula: C124 H120 B3 F12 N12 O16 Pd2
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1c[n]2cc(c1)C#Cc1cccc(c1OCC(=O)OC1CC(C)(C)[N](C(C1)(C)C)=O)C#Cc1ccc[n](c1)[Pd]13[n]4cccc(c4)C#Cc4cccc(c4OCC(=O)OC4CC(C)(C)[N](C(C4)(C)C)=O)C#Cc4c[n](ccc4)[Pd]2([n]2cccc(c2)C#Cc2cccc(c2OCC(=O)OC2CC(C)(C)[N](C(C2)(C)C)=O)C#Cc2ccc[n]3c2)[n]2cc(C#Cc3cccc(C#Cc4ccc[n]1c4)c3OCC(OC1CC(C)(C)[N](C(C1)(C)C)=O)=O)ccc2
• Title of publication: TEMPO Radical-Functionalized Supramolecular Coordination Complexes with Controllable Spin-Spin Interactions.
• Authors of publication: Jiang, Wei-Ling; Peng, Zhiyong; Huang, Bin; Zhao, Xiao-Li; Sun, Di; Shi, Xueliang; Yang, Hai-Bo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 19.4785 ± 0.0015 Å
• b: 19.5995 ± 0.0007 Å
• c: 20.0531 ± 0.0019 Å
• α: 92.012 ± 0.005°
• β: 115.044 ± 0.008°
• γ: 91.519 ± 0.005°
• Cell volume: 6924.4 ± 1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2495
• Residual factor for significantly intense reflections: 0.1898
• Weighted residual factors for significantly intense reflections: 0.4383
• Weighted residual factors for all reflections included in the refinement: 0.4764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No