Information card for entry 7016016

Structure parameters

• Formula: C352 H288 B16 F64 N80 Ni8
• Calculated formula: C352 H288 B12 F48 N80 Ni8
• SMILES: [Ni]12345[n]6c(cccc6)c6[n]1n(cc6)Cc1ccc(Cn6[n]7[Ni]89%10([n]%11c(cccc%11)c7cc6)[n]6c(cccc6)c6[n]8n(cc6)Cc6ccc(Cn7[n]8[Ni]%11%12([n]%13c(cccc%13)c%13[n]%11n(cc%13)Cc%11ccc(Cn%13[n]3c(c3[n]2cccc3)cc%13)c2c%11cccc2)([n]2c(cccc2)c8cc7)[n]2c(cccc2)c2[n]%12n(cc2)Cc2ccc(Cn3[n]7[Ni]8%11%12([n]%13c(cccc%13)c7cc3)[n]3c(cccc3)c3[n]8n(cc3)Cc3ccc(Cn7[n]8[Ni]%13%14([n]%15c(cccc%15)c%15[n]%13n(cc%15)Cc%13ccc(Cn%15[n]%10c(c%10[n]9cccc%10)cc%15)c9c%13cccc9)([n]9c(cccc9)c9[n]%14n(cc9)Cc9ccc(Cn%10[n]%13[Ni]%14%15%16([n]%17c(cccc%17)c%17[n]%14n(cc%17)Cc%14ccc(Cn%17[n]%18[Ni]%19%20([n]%21c(cccc%21)c%18cc%17)([n]%17c(cccc%17)c%17[n]%19n(cc%17)Cc%17ccc(Cn%18[n]%19[Ni]%21%22([n]%23c(cccc%23)c%19cc%18)([n]%18c(cccc%18)c%18[n]%21n(cc%18)Cc%18ccc(Cn%19[n]%16c(c%16[n]%15cccc%16)cc%19)c%15c%18cccc%15)[n]%15c(cccc%15)c%15[n]%22n(cc%15)Cc%15ccc(Cn%16[n]%12c(c%12[n]%11cccc%12)cc%16)c%11c%15cccc%11)c%11c%17cccc%11)[n]%11c(cccc%11)c%11[n]%20n(cc%11)Cc%11ccc(Cn%12[n]5c(c5[n]4cccc5)cc%12)c4c%11cccc4)c4c%14cccc4)[n]4c(cccc4)c%13cc%10)c4c9cccc4)[n]4c(cccc4)c8cc7)c4c3cccc4)c3c2cccc3)c2c6cccc2)c2c1cccc2.[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-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N
• Title of publication: An octanuclear coordination cage with a 'cuneane' core-a topological isomer of a cubic cage.
• Authors of publication: Stephenson, Andrew; Ward, Michael D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 31
• Pages of publication: 7824 - 7826
• a: 26.972 ± 0.003 Å
• b: 36.793 ± 0.004 Å
• c: 40.869 ± 0.006 Å
• α: 90°
• β: 109.165 ± 0.003°
• γ: 90°
• Cell volume: 38310 ± 8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2421
• Residual factor for significantly intense reflections: 0.1559
• Weighted residual factors for significantly intense reflections: 0.369
• Weighted residual factors for all reflections included in the refinement: 0.4153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.251
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No