Information card for entry 4111915

Structure parameters

• Common name: [Zn4(bptz)4(CH3CN)8][BF4]8ψ4CH3CN
• Formula: C72 H68 B8 F32 N36 Zn4
• Calculated formula: C72 H68 B8 F32 N36 Zn4
• SMILES: [Zn]123([n]4ccccc4c4[n]1nc1[n]([Zn]5([n]6c1cccc6)([n]1ccccc1c1[n]5nc5[n]([Zn]6([n]7c5cccc7)([n]5ccccc5c5[n]6nc6[n]([Zn]7([n]8c6cccc8)([n]6ccccc6c6[n]7nc([n]2n6)c2[n]3cccc2)([N]#CC)[N]#CC)n5)([N]#CC)[N]#CC)n1)([N]#CC)[N]#CC)n4)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].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: 13.924 ± 0.001 Å
• b: 17.071 ± 0.001 Å
• c: 21.94 ± 0.001 Å
• α: 94.458 ± 0.001°
• β: 92.51 ± 0.001°
• γ: 97.79 ± 0.001°
• Cell volume: 5143.5 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1339
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1914
• Weighted residual factors for all reflections included in the refinement: 0.2368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No