Information card for entry 4111908

Structure parameters

• Common name: [Ni4(bptz)4(CH3CN)8][ClO4]8ψ4CH3CNψC4H8O
• Formula: C76 H76 Cl8 N36 Ni4 O33
• Calculated formula: C76 H76 Cl8 N36 Ni4 O33
• SMILES: [Ni]123([n]4ccccc4c4[n]1nc1[n]([Ni]5([n]6c1cccc6)([n]1ccccc1c1[n]5nc5[n]([Ni]6([n]7c5cccc7)([n]5nc7[n]([Ni]8([n]9ccccc79)([n]7ccccc7c7[n]8nc([n]2n7)c2[n]3cccc2)([N]#CC)[N]#CC)nc5c2[n]6cccc2)([N]#CC)[N]#CC)n1)([N]#CC)[N]#CC)n4)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O1CCCC1.N#CC.N#CC.N#CC.N#CC
• Title of publication: Anion Template Effect on the Self-Assembly and Interconversion of Metallacyclophanes
• Authors of publication: Cristian Saul Campos-Fernández; Brandi L. Schottel; Helen T. Chifotides; Jitendra K. Bera; John Bacsa; John M. Koomen; David H. Russell; Kim R. Dunbar
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 12909 - 12923
• a: 15.082 ± 0.003 Å
• b: 31.922 ± 0.006 Å
• c: 22.305 ± 0.005 Å
• α: 90°
• β: 104.11 ± 0.03°
• γ: 90°
• Cell volume: 10415 ± 4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1944
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No