Information card for entry 4111914

Structure parameters

• Common name: [Ni4(bptz)4(CH3CN)8][BF4]8ψ4CH3CN
• Formula: C72 H68 B8 F32 N36 Ni4
• Calculated formula: C72 H68 B8 F32 N36 Ni4
• SMILES: [Ni]123([N]#CC)([N]#CC)[n]4c(cccc4)c4n[n]5[Ni]6([N]#CC)([N]#CC)([n]7c(cccc7)c7[n]6nc6[n]([Ni]8([N]#CC)([N]#CC)([n]9c6cccc9)[n]6c(cccc6)c6[n]8nc8[n]([Ni]9([N]#CC)([N]#CC)([n]%10c(cccc%10)c%10[n]9nc(c9[n]2cccc9)[n]3n%10)[n]2c8cccc2)n6)n7)[n]2c(cccc2)c5n[n]14.[B](F)(F)(F)[F-].CC#N.CC#N.C(#N)C.[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-].C(#N)C
• 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: 14.118 ± 0.003 Å
• b: 17.09 ± 0.003 Å
• c: 21.774 ± 0.004 Å
• α: 94.87 ± 0.03°
• β: 91.43 ± 0.03°
• γ: 97.47 ± 0.03°
• Cell volume: 5186.7 ± 1.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1544
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.2056
• Weighted residual factors for all reflections included in the refinement: 0.243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No