Information card for entry 7021264

Structure parameters

• Formula: C694 H561 B32 Cd16 F128 N155
• Calculated formula: C694 H561 B22 Cd16 F88 N155
• SMILES: [Cd]12345[n]6c(cccc6)c6[n]1n(cc6)Cc1ccc(Cn6[n]7[Cd]89%10([n]%11c(cccc%11)c7cc6)[n]6c(cccc6)c6[n]8n(cc6)Cc6ccc(Cn7[n]8[Cd]%11%12([n]%13c(cccc%13)c8cc7)([n]7c(cccc7)c7[n]%11n(cc7)Cc7ccc(Cn8[n]3c(c3[n]2cccc3)cc8)c2c7cccc2)[n]2c(cccc2)c2[n]%12n(cc2)Cc2ccc(Cn3[n]7[Cd]8%11%12([n]%13c(cccc%13)c7cc3)[n]3c(cccc3)c3[n]8n(cc3)Cc3ccc(Cn7[n]8[Cd]%13%14%15([n]%16c(cccc%16)c%16[n]%13n(cc%16)Cc%13ccc(Cn%16[n]%17[Cd]%18%19%20([n]%21c(cccc%21)c%21[n]%18n(cc%21)Cc%18ccc(Cn%21[n]%22[Cd]%23%24([n]%25c(cccc%25)c%22cc%21)([n]%21c(cccc%21)c%21[n]%23n(cc%21)Cc%21ccc(Cn%22[n]%15c(c%15[n]%14cccc%15)cc%22)c%14c%21cccc%14)[n]%14c(cccc%14)c%14[n]%24n(cc%14)Cc%14ccc(Cn%15[n]%21[Cd]%22%23([n]%24c(cccc%24)c%24[n]%22n(cc%24)Cc%22ccc(Cn%24[n]5c(c5[n]4cccc5)cc%24)c4c%22cccc4)([n]4c(cccc4)c%21cc%15)[n]4c(cccc4)c4[n]%23n(cc4)Cc4ccc(Cn5[n]%15[Cd]%21%22%23([n]%24c(cccc%24)c%24[n]%21n(cc%24)Cc%21ccc(Cn%24[n]%25[Cd]%26%27%28([n]%29c(cccc%29)c%25cc%24)[n]%24c(cccc%24)c%24[n]%26n(cc%24)Cc%24ccc(Cn%25[n]%26[Cd]%29%30([n]%31c(cccc%31)c%26cc%25)([n]%25c(cccc%25)c%25[n]%29n(cc%25)Cc%25ccc(Cn%26[n]%23c(c%23[n]%22cccc%23)cc%26)c%22c%25cccc%22)n%22c(cccc%22)c%22[n]%30n(cc%22)Cc%22ccc(Cn%23[n]%25[Cd]%26%29([n]%30c(cccc%30)c%30[n]%26n(cc%30)Cc%26ccc(Cn%30[n]%10c(c%10[n]9cccc%10)cc%30)c9c%26cccc9)([n]9c(cccc9)c9[n]%29n(cc9)Cc9ccc(Cn%10[n]%26[Cd]%29%30%31([n]%32c(cccc%32)c%32[n]%29n(cc%32)Cc%29ccc(Cn%32[n]%33[Cd]%34%35([n]%36c(cccc%36)c%36[n]%34n(cc%36)Cc%34ccc(Cn%36[n]%37[Cd]%38%39([n]%40c(cccc%40)c%37cc%36)([n]%36c(cccc%36)c%36[n]%38n(cc%36)Cc%36ccc(Cn%37[n]%31c(c%31[n]%30cccc%31)cc%37)c%30c%36cccc%30)[n]%30c(cccc%30)c%30[n]%39n(cc%30)Cc%30ccc(Cn%31[n]%36[Cd]%37%38([n]%39c(cccc%39)c%39[n]%37n(cc%39)Cc%37ccc(Cn%39[n]%20c(c%20[n]%19cccc%20)cc%39)c%19c%37cccc%19)([n]%19c(cccc%19)c%36cc%31)[n]%19c(cccc%19)c%19[n]%38n(cc%19)Cc%19ccc(Cn%20[n]%28c(c%28[n]%27cccc%28)cc%20)c%20c%19cccc%20)c%19c%30cccc%19)c%19c%34cccc%19)([n]%19c(cccc%19)c%33cc%32)[n]%19c(cccc%19)c%19[n]%35n(cc%19)Cc%19ccc(Cn%20[n]%12c(c%12[n]%11cccc%12)cc%20)c%11c%19cccc%11)c%11c%29cccc%11)[n]%11c(cccc%11)c%26cc%10)c%10c9cccc%10)[n]9c(cccc9)c%25cc%23)c9c%22cccc9)c9c%24cccc9)c9c%21cccc9)[n]9c(cccc9)c%15cc5)c5c4cccc5)c4c%14cccc4)c4c%18cccc4)[n]4c(cccc4)c%17cc%16)c4c%13cccc4)[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-].[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.CC#N.CC#N.CC#N
• Title of publication: Cu12 and Cd16 coordination cages and their Cu3 and Cd3 subcomponents, and the role of inter-ligand π-stacking in stabilising cage complexes.
• Authors of publication: Stephenson, Andrew; Sykes, Daniel; Ward, Michael D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 6756 - 6767
• a: 34.45 ± 0.004 Å
• b: 36.508 ± 0.004 Å
• c: 44.278 ± 0.005 Å
• α: 75.08 ± 0.008°
• β: 73.819 ± 0.009°
• γ: 64.522 ± 0.009°
• Cell volume: 47669 ± 10 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.2116
• Residual factor for significantly intense reflections: 0.1211
• Weighted residual factors for significantly intense reflections: 0.3272
• Weighted residual factors for all reflections included in the refinement: 0.3744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No